<?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-KIMIK2067</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000260454</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">19-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-5.09023"
                        y3="-0.75824"
                        z3="-0.00026"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-5.57083"
                        y3="-1.31018"
                        z3="1.24438"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-5.57172"
                        y3="-1.30685"
                        z3="-1.24601"/>
                  <atom elementType="O"
                        id="a4"
                        x3="6.41026"
                        y3="-0.33759"
                        z3="-0.0006"/>
                  <atom elementType="O"
                        id="a5"
                        x3="5.53313"
                        y3="1.64011"
                        z3="-0.00194"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-1.75037"
                        y3="1.32179"
                        z3="0.00106"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-0.6658"
                        y3="0.49263"
                        z3="0.00094"/>
                  <atom elementType="N"
                        id="a8"
                        x3="5.45646"
                        y3="0.4219"
                        z3="-0.00111"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.02583"
                        y3="0.73542"
                        z3="0.00111"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.3653"
                        y3="-0.56914"
                        z3="-0.00061"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-5.37278"
                        y3="1.01097"
                        z3="0.00231"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.21162"
                        y3="1.66465"
                        z3="0.00286"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.69867"
                        y3="0.10329"
                        z3="0.00064"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.98377"
                        y3="0.66765"
                        z3="-0.00005"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.10078"
                        y3="-0.17777"
                        z3="-0.00041"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.5567"
                        y3="-1.2985"
                        z3="0.00092"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.5353"
                        y3="1.01009"
                        z3="0.00106"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.96591"
                        y3="-1.57375"
                        z3="-0.00013"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.68296"
                        y3="-2.12514"
                        z3="0.00053"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.68406"
                        y3="-1.40667"
                        z3="-0.00203"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-6.36608"
                        y3="1.43236"
                        z3="0.00325"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.07444"
                        y3="2.73869"
                        z3="0.00438"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.66392"
                        y3="2.34274"
                        z3="0.00226"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.13078"
                        y3="1.75333"
                        z3="-0.00032"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.55461"
                        y3="-1.74097"
                        z3="0.00145"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.77703"
                        y3="2.08405"
                        z3="0.00138"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.85745"
                        y3="-2.21045"
                        z3="-0.0004"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.56004"
                        y3="-3.21013"
                        z3="0.00076"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a19 a28" order="S"/>
               </bondArray>
               <formula concise="C11H9N3O4S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">270.20039999999983</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/C11H9N3O4S/c15-14(16)11-3-1-2-9(6-11)7-12-13-10-4-5-19(17,18)8-10/h1-8,13H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,16,18,12,11,14,17,10,13,9,15,7,6,8,4,5,2,3,1/E:(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,15.1,16.1,17.1,18.1/rA:28SO1O1O1O1NN2NC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:s1;s1;;;;s6;s4s5;s6;s1s9;s1;s9s11;;s13;s8s14;s13;s7s13;s15;s16s18;s10;s11;s12;s6;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13696.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=000260454.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000260454</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 12 12 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 12.0000000 12.0000000 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 0 0 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="29">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">1 1 1 1 4 5 6 6 6 7 8 9 9 10 11 11 12 13 13 13 14 14 15 16 16 17 18 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">2 3 10 11 8 8 7 9 23 17 15 10 12 20 12 21 22 14 16 17 15 24 18 19 25 26 19 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="29">1.4439 1.4439 1.7353 1.7916 1.2192 1.2206 1.3652 1.4038 1.0246 1.3078 1.4824 1.348 1.5065 1.0796 1.3325 1.079 1.0828 1.4036 1.409 1.475 1.4009 1.0956 1.4025 1.3971 1.0954 1.1008 1.3964 1.0955 1.0919</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="46">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">2 2 2 3 3 10 7 7 9 6 4 4 5 6 6 10 1 1 9 1 1 12 9 9 11 14 14 16 13 13 15 8 8 14 13 13 19 7 7 13 15 15 19 16 16 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">1 1 1 1 1 1 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="46">3 10 11 10 11 11 9 23 23 17 5 15 15 10 12 12 9 20 20 12 21 21 11 22 22 16 17 17 15 24 24 14 18 18 19 25 25 13 26 26 19 27 27 18 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="46">119.1769 111.8827 108.8898 111.8834 108.8962 92.8175 117.9118 122.5583 119.5299 119.2942 124.9288 117.6083 117.4629 129.2759 117.2268 113.4973 110.8424 122.8686 126.289 110.3035 122.0624 127.6341 112.5393 120.8048 126.6559 119.4917 118.3563 122.152 119.1706 121.4204 119.409 119.0175 119.3803 121.6022 120.4948 119.6069 119.8983 118.7578 125.9922 115.25 118.7756 120.0144 121.21 120.4651 119.814 119.721</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="64">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="64">2 2 3 3 11 11 2 2 3 3 10 10 9 23 7 7 23 23 6 6 4 4 5 5 6 6 12 12 6 6 10 10 1 1 21 21 16 16 17 17 14 14 17 17 14 14 16 16 13 13 24 24 8 8 14 14 13 13 25 25 15 15 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="64">10 10 10 10 10 10 11 11 11 11 11 11 7 7 9 9 9 9 17 17 15 15 15 15 10 10 10 10 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 19 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="64">9 20 9 20 9 20 12 21 12 21 12 21 17 17 10 12 10 12 13 26 14 18 14 18 1 20 1 20 11 22 11 22 9 22 9 22 15 24 15 24 19 25 19 25 7 26 7 26 8 18 8 18 19 27 19 27 18 28 18 28 16 28 16 28</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="64">-111.6578 68.3415 111.6666 -68.3341 0.0008 -179.9999 114.2807 -65.7178 -114.2869 65.7147 -0.0021 179.9995 -179.9916 -0.0677 -0.0914 179.9307 179.9823 0.0045 -179.9874 0.0083 179.9567 -0.0432 -0.0322 179.9679 -179.978 0.0228 0.0005 -179.9987 179.9791 -0.0222 -0.0022 179.9965 0.0027 -179.9959 -179.999 0.0024 -0.0015 179.9978 179.9982 -0.0025 0.0006 -179.9998 -179.9991 0.0006 179.9619 -0.0342 -0.0384 179.9654 -179.9986 0.0013 0.0021 -179.998 179.9997 0.0018 -0.0002 -179.9982 0.0006 179.9994 -179.9991 -0.0003 -0.0008 -179.9996 179.9972 -0.0016</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="64">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">149</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= 9316 NPrTT= 48011 LenC2= 7401 LenP2D= 23962.</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= 216 RedAO= T EigKep= 6.67D-04 NBF= 216</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216</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 7 out of a maximum of 149</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">0.00602 0.01089 0.01096 0.01293 0.01635 0.01642 0.01680 0.01729 0.01744 0.01746 0.01755 0.01836 0.01997 0.02012 0.02051 0.02059 0.02066 0.02098 0.02112 0.02132 0.02218 0.02911 0.09770 0.09856 0.10805 0.11320 0.12216 0.13627 0.15311 0.16000 0.16000 0.16000 0.16000 0.16001 0.16009 0.16121 0.18657 0.22001 0.22067 0.22556 0.22797 0.23510 0.23621 0.23909 0.25000 0.25002 0.25006 0.25028 0.25400 0.26266 0.29116 0.31488 0.32327 0.33643 0.34180 0.34192 0.34209 0.34596 0.35737 0.36040 0.36262 0.36271 0.40933 0.41769 0.43403 0.43850 0.44793 0.45204 0.45904 0.46320 0.48757 0.51973 0.52906 0.61007 0.65203 0.91881 0.95430 0.98736</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.09768896D-05.</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">0.00197566 0.00000245 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000148 0.00000037 0.00000037</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="139">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="139">3.08120 3.08119 3.54839 3.64266 2.43722 2.44010 2.59760 2.63217 1.94748 2.49326 2.80864 2.58163 2.82362 2.05112 2.55044 2.05726 2.07179 2.67964 2.69608 2.77309 2.66180 2.06810 2.66520 2.65954 2.06742 2.09331 2.67116 2.06508 2.06800 2.07363 1.95293 1.92335 1.95292 1.92336 1.57375 2.09130 2.11310 2.07879 2.05745 2.16414 2.05999 2.05905 2.20797 2.04462 2.03060 1.90331 2.07454 2.30533 1.89019 2.07009 2.32291 2.02694 2.10855 2.14770 2.07763 2.07566 2.12989 2.07889 2.12596 2.07833 2.06972 2.07633 2.13713 2.10540 2.06949 2.10829 2.11177 2.13234 2.03907 2.06101 2.08875 2.13343 2.10630 2.09087 2.08602 -1.95339 1.18821 1.95339 -1.18820 -0.00001 3.14159 1.98064 -1.16096 -1.98055 1.16105 0.00004 -3.14155 -3.14144 0.00001 -0.00014 3.14148 -3.14159 0.00003 3.14059 0.00018 -3.14149 0.00011 -0.00047 3.14112 -3.14159 0.00000 -0.00002 3.14156 -3.14155 -0.00006 0.00006 3.14156 -0.00006 -3.14156 3.14153 0.00004 0.00004 -3.14157 -3.14157 0.00001 -0.00005 -3.14159 3.14155 0.00002 -3.14100 -0.00054 0.00058 3.14104 3.14158 -0.00001 0.00001 -3.14158 3.14159 0.00000 -0.00001 -3.14159 0.00003 -3.14156 3.14157 -0.00002 0.00000 3.14159 3.14158 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="139">0.00167 0.00167 -0.00081 -0.00093 0.00020 0.00026 0.00019 -0.00052 0.00021 -0.00038 0.00026 0.00090 0.00038 0.00012 0.00097 0.00029 0.00021 -0.00004 0.00017 -0.00065 -0.00014 0.00020 0.00026 0.00036 0.00006 0.00026 0.00017 0.00008 0.00005 -0.00002 -0.00007 0.00001 -0.00007 0.00001 0.00020 0.00042 -0.00026 -0.00016 0.00002 0.00086 -0.00047 -0.00039 -0.00002 0.00034 -0.00032 0.00026 -0.00016 -0.00009 0.00038 -0.00028 -0.00010 -0.00052 0.00026 0.00026 0.00023 -0.00018 -0.00005 -0.00010 0.00008 0.00002 -0.00017 0.00005 0.00012 -0.00017 0.00006 0.00012 -0.00002 -0.00010 0.00012 -0.00003 0.00002 0.00002 -0.00005 0.00005 0.00000 -0.00009 -0.00009 0.00009 0.00009 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00000 -0.00003 -0.00003 0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="139">0.00105 0.00105 -0.00088 -0.00098 -0.00040 -0.00041 -0.00008 0.00028 -0.00018 -0.00011 -0.00075 -0.00032 -0.00002 -0.00008 -0.00019 -0.00016 -0.00007 -0.00005 -0.00013 0.00068 0.00027 -0.00005 0.00006 0.00001 -0.00004 -0.00023 -0.00008 -0.00001 -0.00002 0.00049 -0.00019 -0.00030 -0.00019 -0.00030 0.00042 -0.00046 0.00054 -0.00008 0.00014 -0.00049 0.00028 0.00022 0.00019 -0.00020 0.00001 -0.00021 -0.00061 0.00082 -0.00022 -0.00047 0.00069 -0.00001 -0.00028 0.00028 -0.00014 -0.00001 0.00015 0.00039 -0.00021 -0.00018 0.00032 0.00021 -0.00053 0.00001 0.00009 -0.00010 -0.00008 0.00028 -0.00020 0.00026 -0.00011 -0.00015 0.00001 -0.00002 0.00001 0.00017 0.00016 -0.00017 -0.00017 0.00000 0.00000 -0.00007 -0.00008 0.00009 0.00008 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00013 0.00002 -0.00056 -0.00056 0.00055 0.00056 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00009 -0.00006 0.00009 -0.00006 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 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.quad" size="139">0.00319 0.00319 -0.00298 -0.00400 0.00008 0.00014 0.00028 -0.00078 0.00043 -0.00057 -0.00019 0.00139 0.00102 0.00016 0.00139 0.00057 0.00043 -0.00038 0.00021 -0.00203 -0.00042 0.00060 0.00052 0.00057 0.00024 0.00070 0.00013 0.00028 0.00011 0.00001 -0.00034 0.00020 -0.00033 0.00018 0.00041 0.00151 -0.00109 -0.00042 0.00030 0.00348 -0.00189 -0.00159 0.00001 0.00095 -0.00097 0.00079 -0.00138 0.00059 0.00149 -0.00192 0.00044 -0.00172 0.00070 0.00102 0.00104 -0.00074 -0.00029 -0.00062 0.00050 0.00012 -0.00063 0.00031 0.00032 -0.00067 0.00032 0.00035 -0.00060 0.00011 0.00049 0.00004 0.00005 -0.00009 -0.00011 0.00019 -0.00008 -0.00032 -0.00032 0.00033 0.00034 0.00001 0.00002 -0.00023 -0.00022 0.00010 0.00010 -0.00006 -0.00005 -0.00033 -0.00018 0.00005 -0.00002 -0.00010 -0.00016 0.00219 -0.00054 0.00051 0.00050 -0.00013 -0.00014 -0.00003 -0.00004 0.00004 0.00003 -0.00003 0.00010 -0.00009 0.00004 0.00010 -0.00004 0.00008 -0.00005 -0.00014 -0.00007 -0.00013 -0.00006 0.00013 0.00000 0.00013 -0.00001 -0.00138 0.00121 -0.00137 0.00122 0.00007 0.00008 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00007 -0.00008 0.00007 0.00006 0.00000 0.00002 0.00000 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="139">0.00424 0.00424 -0.00386 -0.00499 -0.00032 -0.00027 0.00020 -0.00050 0.00025 -0.00068 -0.00094 0.00107 0.00100 0.00007 0.00121 0.00041 0.00036 -0.00043 0.00008 -0.00136 -0.00016 0.00056 0.00059 0.00058 0.00020 0.00046 0.00005 0.00027 0.00009 0.00049 -0.00052 -0.00010 -0.00051 -0.00012 0.00083 0.00105 -0.00055 -0.00050 0.00044 0.00298 -0.00161 -0.00137 0.00020 0.00075 -0.00096 0.00058 -0.00198 0.00141 0.00127 -0.00240 0.00112 -0.00172 0.00042 0.00130 0.00090 -0.00075 -0.00015 -0.00023 0.00029 -0.00006 -0.00031 0.00052 -0.00021 -0.00066 0.00041 0.00025 -0.00068 0.00039 0.00029 0.00030 -0.00005 -0.00024 -0.00009 0.00017 -0.00007 -0.00015 -0.00015 0.00016 0.00016 0.00001 0.00002 -0.00030 -0.00029 0.00018 0.00019 -0.00006 -0.00005 -0.00031 -0.00018 0.00004 -0.00002 -0.00008 -0.00015 0.00206 -0.00052 -0.00005 -0.00006 0.00042 0.00041 -0.00004 -0.00004 0.00003 0.00003 -0.00002 0.00009 -0.00008 0.00003 0.00009 -0.00003 0.00007 -0.00004 -0.00013 -0.00007 -0.00012 -0.00006 0.00013 0.00000 0.00012 -0.00001 -0.00129 0.00116 -0.00128 0.00116 0.00006 0.00007 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00006 -0.00008 0.00007 0.00006 0.00000 0.00001 0.00000 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="139">3.08544 3.08544 3.54452 3.63767 2.43690 2.43984 2.59780 2.63167 1.94773 2.49258 2.80771 2.58270 2.82462 2.05120 2.55165 2.05767 2.07215 2.67921 2.69616 2.77173 2.66164 2.06865 2.66579 2.66012 2.06762 2.09377 2.67121 2.06535 2.06808 2.07413 1.95240 1.92325 1.95241 1.92324 1.57458 2.09235 2.11255 2.07829 2.05790 2.16712 2.05838 2.05768 2.20818 2.04537 2.02964 1.90389 2.07256 2.30674 1.89146 2.06769 2.32403 2.02521 2.10897 2.14900 2.07853 2.07491 2.12974 2.07866 2.12625 2.07827 2.06942 2.07685 2.13692 2.10475 2.06990 2.10854 2.11109 2.13273 2.03936 2.06131 2.08869 2.13318 2.10621 2.09103 2.08595 -1.95354 1.18806 1.95355 -1.18804 0.00001 -3.14158 1.98033 -1.16125 -1.98036 1.16124 -0.00001 3.14159 3.14144 -0.00017 -0.00009 3.14146 3.14151 -0.00012 -3.14053 -0.00033 -3.14153 0.00005 -0.00004 3.14154 3.14156 -0.00004 0.00001 3.14159 -3.14158 0.00003 -0.00002 3.14159 0.00002 -3.14159 -3.14158 -0.00001 -0.00009 3.14154 3.14150 -0.00006 0.00008 3.14159 -3.14151 0.00001 3.14089 0.00062 -0.00071 -3.14098 -3.14155 0.00006 0.00001 -3.14157 -3.14159 0.00001 -0.00001 3.14159 -0.00003 3.14155 -3.14154 0.00003 -0.00001 -3.14158 3.14158 0.00000</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.001675 0.000310 0.008616 0.001976</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">-1.773041e-05</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="29">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">1 1 1 1 4 5 6 6 6 7 8 9 9 10 11 11 12 13 13 13 14 14 15 16 16 17 18 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">2 3 10 11 8 8 7 9 23 17 15 10 12 20 12 21 22 14 16 17 15 24 18 19 25 26 19 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="29">1.6305 1.6305 1.8777 1.9276 1.2897 1.2912 1.3746 1.3929 1.0306 1.3194 1.4863 1.3661 1.4942 1.0854 1.3496 1.0887 1.0963 1.418 1.4267 1.4675 1.4086 1.0944 1.4104 1.4074 1.094 1.1077 1.4135 1.0928 1.0943</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">-DE/DX =    0.0017|-DE/DX =    0.0017|-DE/DX =   -0.0008|-DE/DX =   -0.0009|-DE/DX =    0.0002|-DE/DX =    0.0003|-DE/DX =    0.0002|-DE/DX =   -0.0005|-DE/DX =    0.0002|-DE/DX =   -0.0004|-DE/DX =    0.0003|-DE/DX =    0.0009|-DE/DX =    0.0004|-DE/DX =    0.0001|-DE/DX =    0.001|-DE/DX =    0.0003|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =   -0.0007|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =    0.0003|-DE/DX =    0.0004|-DE/DX =    0.0001|-DE/DX =    0.0003|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0001</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="46">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">2 2 2 3 3 10 7 7 9 6 4 4 5 6 6 10 1 1 9 1 1 12 9 9 11 14 14 16 13 13 15 8 8 14 13 13 19 7 7 13 15 15 19 16 16 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">1 1 1 1 1 1 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="46">3 10 11 10 11 11 9 23 23 17 5 15 15 10 12 12 9 20 20 12 21 21 11 22 22 16 17 17 15 24 24 14 18 18 19 25 25 13 26 26 19 27 27 18 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="46">118.8105 111.8945 110.1996 111.894 110.2004 90.169 119.8225 121.0718 119.1057 117.8834 123.9962 118.0289 117.9749 126.5076 117.1479 116.3446 109.0517 118.8625 132.0858 108.2997 118.6074 133.0929 116.135 120.8108 123.0542 119.0397 118.9268 122.0335 119.1118 121.8088 119.0794 118.5864 118.9652 122.4484 120.6306 118.573 120.7964 120.9957 122.1743 116.83 118.0874 119.6763 122.2363 120.682 119.7979 119.5201</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0004|-DE/DX =   -0.0003|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0009|-DE/DX =   -0.0005|-DE/DX =   -0.0004|-DE/DX =    0.0|-DE/DX =    0.0003|-DE/DX =   -0.0003|-DE/DX =    0.0003|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0004|-DE/DX =   -0.0003|-DE/DX =   -0.0001|-DE/DX =   -0.0005|-DE/DX =    0.0003|-DE/DX =    0.0003|-DE/DX =    0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="63">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="63">2 2 3 3 11 11 2 2 3 3 10 10 9 23 7 7 23 23 6 6 4 4 5 5 6 6 12 12 6 6 10 10 1 1 21 21 16 16 17 17 14 14 17 17 14 14 16 16 13 13 24 24 8 8 14 14 13 13 25 25 15 15 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="63">1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="63">10 10 10 10 10 10 11 11 11 11 11 11 7 7 9 9 9 9 17 17 15 15 15 15 10 10 10 10 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="63">9 20 9 20 9 20 12 21 12 21 12 21 17 17 10 12 10 12 13 26 14 18 14 18 1 20 1 20 11 22 11 22 9 22 9 22 15 24 15 24 19 25 19 25 7 26 7 26 8 18 8 18 19 27 19 27 18 28 18 28 16 28 16</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="63">-111.921 68.0793 111.9208 -68.0789 -0.0005 -180.0002 113.4821 -66.518 -113.4769 66.5231 0.0024 180.0024 180.0089 0.0005 -0.0079 179.9936 180.0003 0.0018 -180.0574 0.0106 -179.9938 0.006 -0.0267 179.9732 180.0001 -0.0002 -0.0014 179.9982 -179.9978 -0.0034 0.0036 179.998 -0.0037 -179.9979 -180.0037 0.0021 0.0022 180.001 180.0015 0.0003 -0.0029 180.0002 -180.0022 0.0009 180.0337 -0.0307 0.033 -180.0314 -180.0007 -0.0006 0.0004 -179.9994 -180.0003 0.0001 -0.0004 180.0 0.0019 180.0017 -180.0012 -0.0014 -0.0002 -180.0001 179.9993</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="63">-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-5.09023"
                                 y3="-0.758242"
                                 z3="-0.000259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-5.570827"
                                 y3="-1.310178"
                                 z3="1.244379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-5.571717"
                                 y3="-1.30685"
                                 z3="-1.246013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="6.410261"
                                 y3="-0.337593"
                                 z3="-0.000598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.533126"
                                 y3="1.640109"
                                 z3="-0.001942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.750373"
                                 y3="1.321794"
                                 z3="0.001056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-0.665804"
                                 y3="0.492626"
                                 z3="0.000937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="5.456461"
                                 y3="0.421904"
                                 z3="-0.001109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.025829"
                                 y3="0.735424"
                                 z3="0.001105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.365304"
                                 y3="-0.569139"
                                 z3="-0.000614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-5.372783"
                                 y3="1.01097"
                                 z3="0.002314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.211618"
                                 y3="1.664646"
                                 z3="0.002856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.69867"
                                 y3="0.103292"
                                 z3="0.00064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.983771"
                                 y3="0.667648"
                                 z3="-0.000049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.100782"
                                 y3="-0.177772"
                                 z3="-0.000413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.556704"
                                 y3="-1.298495"
                                 z3="0.00092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.535303"
                                 y3="1.010087"
                                 z3="0.001056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.965913"
                                 y3="-1.573749"
                                 z3="-0.000133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.682964"
                                 y3="-2.12514"
                                 z3="0.000529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.684057"
                                 y3="-1.406669"
                                 z3="-0.00203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-6.366077"
                                 y3="1.432364"
                                 z3="0.003251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.074436"
                                 y3="2.738692"
                                 z3="0.004381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.663922"
                                 y3="2.342739"
                                 z3="0.002257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.130785"
                                 y3="1.753332"
                                 z3="-0.000319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.554613"
                                 y3="-1.740971"
                                 z3="0.001454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.777033"
                                 y3="2.084049"
                                 z3="0.001379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.857451"
                                 y3="-2.210447"
                                 z3="-0.000399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.560041"
                                 y3="-3.210131"
                                 z3="0.000762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a17 a26" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a27" order="S"/>
                           <bond atomRefs2="a19 a28" order="S"/>
                        </bondArray>
                        <formula concise="C11H9N3O4S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">270.20039999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H9N3O4S/c15-14(16)11-3-1-2-9(6-11)7-12-13-10-4-5-19(17,18)8-10/h1-8,13H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,16,18,12,11,14,17,10,13,9,15,7,6,8,4,5,2,3,1/E:(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,15.1,16.1,17.1,18.1/rA:28SO1O1O1O1NN2NC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:s1;s1;;;;s6;s4s5;s6;s1s9;s1;s9s11;;s13;s8s14;s13;s7s13;s15;s16s18;s10;s11;s12;s6;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                        <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="216">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="216">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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="216">0.74089 1.22759 0.97446 1.00700 1.15186 0.42911 1.80020 1.79984 1.80088 0.20813 0.20836 0.20722 0.75625 0.74838 0.76103 0.46805 0.46278 0.24533 1.13255 0.85905 0.95884 1.01783 1.20515 1.17983 1.02022 0.44587 0.43340 0.30552 1.13255 0.85905 0.95885 1.01783 1.20502 1.18028 1.01992 0.44577 0.43377 0.30524 1.13260 0.85892 0.98285 0.90752 1.10458 1.20187 1.04218 0.26793 0.32733 0.35120 1.13260 0.85893 0.98219 0.90663 1.37898 0.92568 1.04512 0.43300 0.16615 0.35430 1.15912 0.83111 0.82758 0.74666 0.93384 0.96450 1.20390 0.11879 0.17586 0.45918 1.15983 0.83015 0.89846 0.75665 0.90001 1.12011 0.86958 -0.05593 0.22355 0.26759 1.15949 0.83052 0.90116 0.56103 1.02318 0.97784 0.98268 0.16609 0.07101 0.29311 1.17439 0.81424 0.77203 0.23758 0.83597 0.93665 0.80387 -0.09121 -0.21825 0.20216 1.17407 0.81419 0.73585 0.63641 0.86925 0.95004 0.90967 0.10607 0.11311 0.25055 1.17433 0.81402 0.76109 0.59462 0.98166 0.87398 0.79257 0.13109 0.03077 0.22479 1.17438 0.81412 0.75870 0.50342 0.90864 0.94409 0.76874 0.03382 0.12779 0.23604 1.17435 0.81396 0.76084 0.39624 0.91482 0.92266 0.77987 -0.19761 -0.27147 0.21212 1.17433 0.81396 0.75035 0.59366 0.92094 0.96133 0.75098 0.12782 0.20211 0.22346 1.17437 0.81393 0.76909 0.34907 0.81069 0.93389 0.84391 -0.06343 -0.20563 0.22519 1.17438 0.81398 0.75694 0.56882 0.96451 0.91904 0.73126 0.15918 0.07413 0.20827 1.17432 0.81413 0.76394 0.52267 0.88077 0.94009 0.79427 0.04245 0.22961 0.23028 1.17437 0.81405 0.75709 0.55368 0.96279 0.92046 0.73909 0.13571 0.09742 0.20947 1.17438 0.81410 0.75641 0.52250 0.91705 0.95634 0.75031 -0.08879 0.13941 0.23613 0.50099 0.17932 0.50553 0.19640 0.51363 0.22435 0.49332 0.21563 0.50652 0.21389 0.51068 0.21553 0.51422 0.25800 0.50591 0.20551 0.51472 0.23860</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.7545 4.7079 0.0090</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.7680</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-179.9903 -102.9229 -126.8115</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-38.3023 -0.0265 0.0306</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-43.4154 33.6520 9.7634 -38.3023 -0.0265 0.0306</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">51.3327 31.0534 -0.0822 42.6625 115.1911 0.2337 92.9665 18.8944 -0.0005 -0.0702</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-14894.2508 -925.1700 -241.6192 -1233.8080 -0.4049 -248.9706 0.0787 0.4904 -0.1341 -2269.7408 -2284.1881 -242.0033 0.5546 0.2667 -58.5785</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="-5.276825"
                                 y3="-0.724919"
                                 z3="0.001139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-5.842538"
                                 y3="-1.332365"
                                 z3="1.40453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-5.844076"
                                 y3="-1.330355"
                                 z3="-1.402496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="6.531062"
                                 y3="-0.256284"
                                 z3="0.000917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.529982"
                                 y3="1.790872"
                                 z3="0.000769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.754624"
                                 y3="1.23857"
                                 z3="0.000593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-0.681264"
                                 y3="0.379852"
                                 z3="-0.000451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="5.486612"
                                 y3="0.500355"
                                 z3="0.000923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.05044"
                                 y3="0.727699"
                                 z3="0.000947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.403814"
                                 y3="-0.591948"
                                 z3="0.000199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-5.418998"
                                 y3="1.197442"
                                 z3="0.002609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.172365"
                                 y3="1.714566"
                                 z3="0.002239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.723047"
                                 y3="0.051853"
                                 z3="-0.000403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.002653"
                                 y3="0.662871"
                                 z3="0.000187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.151332"
                                 y3="-0.152351"
                                 z3="0.00032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.635576"
                                 y3="-1.372168"
                                 z3="-0.000798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.529089"
                                 y3="0.90502"
                                 z3="-0.000573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.079609"
                                 y3="-1.56089"
                                 z3="-0.000102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.800331"
                                 y3="-2.162119"
                                 z3="-0.000667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.813877"
                                 y3="-1.503038"
                                 z3="-0.000783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-6.410593"
                                 y3="1.646783"
                                 z3="0.003522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.972106"
                                 y3="2.792468"
                                 z3="0.002929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.618521"
                                 y3="2.260104"
                                 z3="0.001252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.122444"
                                 y3="1.750685"
                                 z3="0.000524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.644515"
                                 y3="-1.835529"
                                 z3="-0.001255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.696998"
                                 y3="1.99995"
                                 z3="0.000306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.000324"
                                 y3="-2.149516"
                                 z3="0.000023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.717369"
                                 y3="-3.253306"
                                 z3="-0.001003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a17 a26" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a27" order="S"/>
                           <bond atomRefs2="a19 a28" order="S"/>
                        </bondArray>
                        <formula concise="C11H9N3O4S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">270.20039999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H9N3O4S/c15-14(16)11-3-1-2-9(6-11)7-12-13-10-4-5-19(17,18)8-10/h1-8,13H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,16,18,12,11,14,17,10,13,9,15,7,6,8,4,5,2,3,1/E:(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,15.1,16.1,17.1,18.1/rA:28SO1O1O1O1NN2NC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:s1;s1;;;;s6;s4s5;s6;s1s9;s1;s9s11;;s13;s8s14;s13;s7s13;s15;s16s18;s10;s11;s12;s6;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 1.630498 0.000000 1.630496 2.807027 0.000000 11.817183 12.499362 12.500689 0.000000 11.095777 11.876841 11.877727 2.278818 0.000000 4.032517 5.029094 5.029081 8.419452 7.305512 0.000000 4.726490 5.616440 5.616508 7.240326 6.369502 1.374590 0.000000 10.832953 11.561946 11.563112 1.289721 1.291246 7.278767 6.169053 0.000000 2.658363 3.742956 3.742946 9.631895 8.646037 1.392885 2.394575 8.540078 0.000000 1.877726 2.909937 2.909927 9.940545 9.246109 2.463864 2.890791 8.957276 1.366141 0.000000 1.927612 2.923130 2.923144 12.038159 10.965050 3.664606 4.807763 10.927866 2.414691 2.694975 0.000000 2.677858 3.746956 3.746925 10.883364 9.702647 2.464153 3.737547 9.734996 1.494198 2.431190 1.349634 0.000000 7.042839 7.818437 7.819060 4.817880 4.185325 3.674573 2.426581 3.790195 4.821093 5.167125 7.233339 6.125398 0.000000 8.394982 9.175540 9.176333 3.646165 2.767630 4.791984 3.694773 2.489269 6.053440 6.528200 8.438601 7.251686 1.418004 0.000000 9.445528 10.160791 10.161878 2.381998 2.382602 6.067535 4.861814 1.486269 7.255343 7.567924 9.665049 8.530494 2.436857 1.408564 0.000000 6.942638 7.609120 7.609974 5.021054 5.017092 4.278949 2.904707 4.282151 5.134996 5.099431 7.507991 6.577242 1.426705 2.451588 2.795887 0.000000 6.030369 6.897669 6.897791 6.113289 5.078746 2.307943 1.319378 4.974011 3.583918 4.208164 5.955272 4.770644 1.467457 2.485388 3.773418 2.531778 0.000000 9.393706 10.023682 10.024937 2.776981 3.652108 6.471108 5.141244 2.495674 7.488339 7.545890 9.891003 8.878271 2.855578 2.470819 1.410364 2.451308 4.322835 0.000000 8.204024 8.795581 8.796745 4.189339 4.803866 5.684391 4.310815 3.782178 6.525532 6.399754 8.879416 7.977919 2.462156 2.832226 2.421647 1.407365 3.816528 1.413516 0.000000 2.582941 3.343174 3.343161 9.427740 8.970497 2.939121 2.844875 8.538835 2.243246 1.085408 3.752234 3.492632 4.795974 6.206705 7.094963 4.451378 4.119972 6.893729 5.652762 0.000000 2.628765 3.340783 3.340835 13.080830 11.941444 4.673831 5.867737 11.952313 3.483584 3.748686 1.088654 2.239255 8.288541 9.464529 10.714064 8.593889 6.979214 10.969663 9.967391 4.780978 0.000000 3.751574 4.741017 4.741008 10.936702 9.554730 2.707736 4.080486 9.732478 2.261138 3.431798 2.153509 1.096347 6.320265 7.292631 8.640731 6.985006 4.880905 9.153242 8.391296 4.448919 2.694219 0.000000 4.721605 5.719907 5.719897 8.529239 7.163886 1.030561 2.100905 7.319811 2.097297 3.364740 3.946249 2.611462 4.005303 4.889418 6.253891 4.876736 2.539387 6.860662 6.251585 3.948432 4.831162 2.413043 0.000000 8.756502 9.583700 9.584349 3.955579 2.407873 4.903881 4.043189 2.674438 6.257075 6.933972 8.559340 7.294898 2.200987 1.094390 2.163367 3.458755 2.727753 3.447128 3.926040 6.769536 9.533603 7.170632 4.768255 0.000000 6.024594 6.656670 6.657363 6.094707 6.084289 3.899481 2.581783 5.376082 4.496980 4.235028 6.779758 5.983771 2.173808 3.435523 3.889840 1.094032 2.742979 3.446055 2.180414 3.474338 7.867723 6.536938 4.679268 4.359020 0.000000 6.565933 7.472729 7.472913 6.255150 4.837504 2.567128 2.127045 5.018883 3.957513 4.851246 6.168422 4.877719 2.201785 2.665300 4.069991 3.500301 1.107729 4.911378 4.663349 4.959553 7.116361 4.735887 2.330088 2.438221 3.835838 0.000000 10.375417 10.963942 10.965359 2.434643 3.975826 7.557013 6.219176 2.694121 8.549454 8.547254 10.943693 9.953360 3.947983 3.449668 2.170127 3.453375 5.414991 1.092794 2.200029 7.840898 12.025844 10.243423 7.953230 4.328741 4.367112 5.978016 0.000000 8.384503 8.884680 8.885959 4.850402 5.775338 6.338429 4.974993 4.664620 7.008283 6.674707 9.274139 8.494010 3.451486 3.926554 3.416456 2.170014 4.698963 2.172549 1.094336 5.801563 10.360048 9.016678 7.014103 5.020360 2.511338 5.628374 2.535791 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1469547 0.0960830 0.0906605</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= 200 200 200 201 201 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="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= 9316 NPrTT= 48011 LenC2= 7338 LenP2D= 23618.</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= 216 RedAO= T EigKep= 7.27D-04 NBF= 216</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216</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= 198 199 199 199 199 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">-1285.52732933075</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1284.54903643630</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.978292894447</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1283.80908974531</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.739946690992</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1284.41150215092</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.602412405609</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1285.52647794168</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.114975790762</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1286.04241170479</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.515933763111</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1286.15735992222</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.114948217426</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1286.17462624143</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.017266319213</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1286.18432183553</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009695594098</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1286.18943741748</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005115581947</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1286.19036779410</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000930376619</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1286.19046626737</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000098473273</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1286.19048936819</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023100819</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1286.19049458749</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005219305</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1286.19049758358</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002996086</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1286.19050741240</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009828823</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1286.19050721511</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000197295</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1286.19050755616</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000341055</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1286.19050759324</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000037076</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1286.19050770143</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000108195</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1286.19050770810</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006668</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1286.19050770855</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000447</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1286.19050770859</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000040</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1286.19050770861</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000024</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">-1286.19050771</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">24</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.283499309429e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.836527730030e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.858675116177e+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=279904980.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      161166 IEndB=      161166 NGot=   402653184 MDV=   127857253</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   127857253 LenY=   127810156</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=  23436 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">2.96848908e-01 1.85224599e+00 3.52858239e-03</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 6 6 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.078495338 0.104120253 0.000130278</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.066255722 -0.079578519 0.170972763</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.066375546 -0.079120698 -0.171146866</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.073830836 -0.061667762 0.000027814</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003872542 0.095857845 -0.000073516</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016889710 -0.012876130 0.000051791</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002607510 0.000222958 -0.000033726</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.063624789 -0.027828907 0.000046777</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006992696 0.032985943 0.000003338</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.057328815 -0.007116277 -0.000019434</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018908689 0.038070301 0.000055445</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025113666 0.000585153 -0.000016929</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011084190 0.011209502 0.000012358</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007256521 0.008545566 -0.000002762</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009049502 -0.003672756 -0.000005512</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010112853 -0.009873550 0.000003686</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014542748 -0.009353874 -0.000004229</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016270893 -0.004163905 -0.000002976</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005206347 -0.008741825 0.000002421</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000415786 -0.005893074 -0.000011956</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008227073 -0.001122788 0.000003970</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001443365 0.008352136 0.000012020</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000767757 0.003997530 -0.000002805</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000620498 -0.000508804 -0.000000012</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000230391 0.002326383 0.000001009</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004725724 0.004902664 -0.000002731</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000329952 0.002005320 -0.000000199</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000065942 -0.001662683 -0.000000018</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.171146866</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.039213952</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1286.27743943894</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1286.27752981786</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000090378917</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1286.27748313987</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000046677988</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1286.27761664669</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000133506827</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1286.27762233206</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005685363</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1286.27758423579</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000038096266</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1286.27757161039</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000012625398</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1286.27758407560</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012465203</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1286.27758484418</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000768587</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1286.27758488978</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000045596</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1286.27758490025</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010467</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1286.27758490085</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000604</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1286.27758490107</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000222</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1286.27758490117</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000095</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1286.27758490117</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</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">-1286.27758490</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.281354956713e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.752423739910e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.818326483036e+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=279904980.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      161166 IEndB=      161166 NGot=   402653184 MDV=   127857253</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   127857253 LenY=   127810156</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=  23436 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="216">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216</array>
                     <array dataType="xsd:string" dictRef="x:label" size="216">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
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                  <scalar dataType="xsd:string">PT1741.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-19T16:47:56.000+01:00</scalar>
               </property>
               <property>
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                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                     <list cmlx:templateRef="row">
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                        <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 C C H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">1.002628 -0.558282 -0.558267 -0.176988 -0.183587 -0.420549 0.029997 0.033886 0.532570 -0.559210 -0.378910 -0.269728 0.494227 -0.518936 0.348928 -0.370521 -0.392532 -0.364138 -0.177827 0.319689 0.298067 0.262028 0.291049 0.279586 0.273788 0.227781 0.288575 0.246677</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                               size="216">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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="216">0.74102 1.22740 0.97729 1.00598 1.13743 0.61437 1.79752 1.79729 1.79689 0.20928 0.20946 0.20777 0.70518 0.70041 0.71230 0.50140 0.50494 0.29778 1.13290 0.85889 0.98123 1.02020 1.18482 1.16298 0.90108 0.48264 0.47406 0.33208 1.13290 0.85889 0.98123 1.02020 1.18454 1.16335 0.90099 0.48249 0.47427 0.33203 1.13277 0.85881 0.99227 0.93129 1.05237 1.19647 1.03535 0.27616 0.35511 0.36752 1.13276 0.85882 0.99163 0.93042 1.37469 0.87249 1.03815 0.45297 0.18217 0.37051 1.15913 0.83110 0.82833 0.74516 0.93707 0.95909 1.20294 0.11543 0.18150 0.45706 1.15986 0.83014 0.89862 0.77192 0.89572 1.11085 0.86737 -0.04492 0.22185 0.26800 1.15967 0.83046 0.89516 0.64762 0.99380 0.95376 0.95994 0.15197 0.07345 0.31216 1.17438 0.81426 0.77332 0.22095 0.83493 0.93396 0.81334 -0.08301 -0.23054 0.20036 1.17430 0.81420 0.73437 0.69900 0.78482 0.94318 0.89020 0.09367 0.11114 0.27121 1.17453 0.81404 0.76032 0.65040 0.97149 0.79673 0.78156 0.10615 0.05979 0.23607 1.17439 0.81415 0.75916 0.49857 0.90940 0.93219 0.77282 0.01666 0.12448 0.23960 1.17437 0.81398 0.75986 0.41026 0.90933 0.91811 0.77842 -0.19199 -0.27722 0.21461 1.17435 0.81397 0.75109 0.60073 0.91203 0.96197 0.74691 0.12477 0.19634 0.22304 1.17440 0.81397 0.76921 0.35578 0.80669 0.92500 0.84190 -0.09274 -0.20332 0.22401 1.17441 0.81400 0.75755 0.57862 0.96155 0.91272 0.72581 0.15484 0.07880 0.21114 1.17434 0.81412 0.76420 0.52572 0.87838 0.93483 0.79370 0.03565 0.22484 0.23321 1.17440 0.81406 0.75808 0.56433 0.96224 0.91283 0.73354 0.13714 0.09040 0.20971 1.17441 0.81412 0.75646 0.53328 0.90870 0.95361 0.74644 -0.08305 0.13810 0.23794 0.49797 0.19598 0.49979 0.20985 0.50658 0.23709 0.49167 0.21974 0.50582 0.21084 0.51085 0.21356 0.51255 0.26846 0.50577 0.20200 0.51307 0.24044</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 C C H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">0.856279 -0.530892 -0.530889 -0.198118 -0.204611 -0.416814 0.020574 0.022007 0.548054 -0.516077 -0.351067 -0.241428 0.490273 -0.505206 0.385110 -0.369431 -0.379010 -0.356725 -0.180007 0.306050 0.290367 0.256329 0.288591 0.283339 0.275594 0.218989 0.292232 0.246490</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">4.98099967e-01 1.83509845e+00 7.00858378e-04</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">1.2660 4.6644 0.0018</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.8331</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-189.0919 -103.0333 -128.1995</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-43.0245 -0.0199 0.0248</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-48.9837 37.0749 11.9087 -43.0245 -0.0199 0.0248</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">103.5044 26.7908 -0.2266 44.7484 124.0665 -0.0085 100.7787 18.5222 -0.0720 -0.0980</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-16071.8799 -961.8124 -273.6574 -1494.9661 -0.4248 -287.4643 0.0335 0.9107 -0.0879 -2369.2159 -2434.4197 -253.5675 0.4546 0.2216 -66.2333</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">-1286.2775849</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.459E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.765E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-36.4181671,27.5643131,8.8538541,-31.98765,-0.0147899,0.0184058</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C11H9N3O4S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.4981 1.8350985 0.0007009</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="-5.27682535"
                        y3="-0.7249189"
                        z3="0.00113938">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.001736599 0.002347944 0.000002542</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000563034 -0.000687191 0.001419740</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000565908 -0.000683984 -0.001420566</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000158044 -0.000560080 0.000024802</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000499365 0.000273818 0.000026664</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000751445 -0.000817788 -0.000014389</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000651977 0.000277558 0.000001874</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000842993 0.000486167 -0.000072811</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.001087964 0.001046172 -0.000009704</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.001319451 -0.000733031 0.000001693</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000205403 -0.001784333 -0.000003921</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000406556 0.000912213 0.000008484</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000255196 0.000271747 -0.000032818</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000026425 0.000035723 -0.000002250</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000423734 0.000005467 0.000021677</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000469588 -0.000019116 -0.000008028</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000316011 -0.000760579 0.000077522</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000119306 -0.000153026 0.000003365</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000159169 -0.000159430 0.000000808</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000033744 -0.000115796 -0.000000541</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000298358 0.000041851 -0.000000715</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000040739 0.000205898 -0.000001670</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000082402 0.000206004 -0.000000614</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000051762 0.000192820 -0.000001582</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000070926 -0.000002917 0.000001820</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000060252 0.000276739 -0.000021458</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000067372 -0.000046355 -0.000000150</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000017684 -0.000056492 0.000000226</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-5.84253752"
                        y3="-1.3323647"
                        z3="1.40452973"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-5.84407564"
                        y3="-1.33035538"
                        z3="-1.40249608"/>
                  <atom elementType="O"
                        id="a4"
                        x3="6.53106211"
                        y3="-0.25628439"
                        z3="0.0009169"/>
                  <atom elementType="O"
                        id="a5"
                        x3="5.52998151"
                        y3="1.79087197"
                        z3="0.00076885"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-1.75462364"
                        y3="1.23856987"
                        z3="0.00059289"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-0.68126425"
                        y3="0.37985231"
                        z3="-0.00045138"/>
                  <atom elementType="N"
                        id="a8"
                        x3="5.48661166"
                        y3="0.50035458"
                        z3="0.00092328"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.05043951"
                        y3="0.72769885"
                        z3="0.00094677"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.40381383"
                        y3="-0.59194821"
                        z3="0.00019949"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-5.41899829"
                        y3="1.19744229"
                        z3="0.00260857"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.1723652"
                        y3="1.71456626"
                        z3="0.00223905"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.7230466"
                        y3="0.05185286"
                        z3="-0.00040275"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.00265308"
                        y3="0.66287067"
                        z3="0.00018738"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.15133236"
                        y3="-0.15235141"
                        z3="0.00031959"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.6355761"
                        y3="-1.37216773"
                        z3="-0.00079762"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.5290893"
                        y3="0.9050202"
                        z3="-0.00057297"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.07960853"
                        y3="-1.56088999"
                        z3="-0.00010169"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.80033094"
                        y3="-2.16211915"
                        z3="-0.00066702"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.81387722"
                        y3="-1.50303799"
                        z3="-0.00078257"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-6.41059324"
                        y3="1.6467825"
                        z3="0.00352196"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.97210637"
                        y3="2.79246791"
                        z3="0.00292916"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.61852114"
                        y3="2.26010406"
                        z3="0.00125236"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.12244352"
                        y3="1.75068467"
                        z3="0.0005237"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.644515"
                        y3="-1.83552864"
                        z3="-0.00125485"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.69699788"
                        y3="1.99994953"
                        z3="0.00030599"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.00032416"
                        y3="-2.14951583"
                        z3="0.00002293"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.71736947"
                        y3="-3.25330623"
                        z3="-0.00100306"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a19 a28" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">270.20039999999983</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H9N3O4S/c15-14(16)11-3-1-2-9(6-11)7-12-13-10-4-5-19(17,18)8-10/h1-8,13H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,16,18,12,11,14,17,10,13,9,15,7,6,8,4,5,2,3,1/E:(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,15.1,16.1,17.1,18.1/rA:28SO1O1O1O1NN2NC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:s1;s1;;;;s6;s4s5;s6;s1s9;s1;s9s11;;s13;s8s14;s13;s7s13;s15;s16s18;s10;s11;s12;s6;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2064</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000260454</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">19-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">78</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C11H9N3O4S)]</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="-5.27683"
                        y3="-0.72492"
                        z3="0.00114"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-5.84254"
                        y3="-1.33237"
                        z3="1.40453"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-5.84408"
                        y3="-1.33036"
                        z3="-1.4025"/>
                  <atom elementType="O"
                        id="a4"
                        x3="6.53106"
                        y3="-0.25628"
                        z3="0.00092"/>
                  <atom elementType="O"
                        id="a5"
                        x3="5.52998"
                        y3="1.79087"
                        z3="0.00077"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-1.75462"
                        y3="1.23857"
                        z3="0.00059"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-0.68126"
                        y3="0.37985"
                        z3="-0.00045"/>
                  <atom elementType="N"
                        id="a8"
                        x3="5.48661"
                        y3="0.50036"
                        z3="0.00092"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.05044"
                        y3="0.7277"
                        z3="0.00095"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.40381"
                        y3="-0.59195"
                        z3="0.0002"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-5.4190"
                        y3="1.19744"
                        z3="0.00261"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.17237"
                        y3="1.71457"
                        z3="0.00224"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.72305"
                        y3="0.05185"
                        z3="-0.0004"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.00265"
                        y3="0.66287"
                        z3="0.00019"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.15133"
                        y3="-0.15235"
                        z3="0.00032"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.63558"
                        y3="-1.37217"
                        z3="-0.0008"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.52909"
                        y3="0.90502"
                        z3="-0.00057"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.07961"
                        y3="-1.56089"
                        z3="-0.0001"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.80033"
                        y3="-2.16212"
                        z3="-0.00067"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.81388"
                        y3="-1.50304"
                        z3="-0.00078"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-6.41059"
                        y3="1.64678"
                        z3="0.00352"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.97211"
                        y3="2.79247"
                        z3="0.00293"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.61852"
                        y3="2.2601"
                        z3="0.00125"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.12244"
                        y3="1.75069"
                        z3="0.00052"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.64452"
                        y3="-1.83553"
                        z3="-0.00126"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.6970"
                        y3="1.99995"
                        z3="0.00031"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.00032"
                        y3="-2.14952"
                        z3="0.00002"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.71737"
                        y3="-3.25331"
                        z3="-0.0010"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a19 a28" order="S"/>
               </bondArray>
               <formula concise="C11H9N3O4S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">270.20039999999983</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/C11H9N3O4S/c15-14(16)11-3-1-2-9(6-11)7-12-13-10-4-5-19(17,18)8-10/h1-8,13H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,16,18,12,11,14,17,10,13,9,15,7,6,8,4,5,2,3,1/E:(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,15.1,16.1,17.1,18.1/rA:28SO1O1O1O1NN2NC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:s1;s1;;;;s6;s4s5;s6;s1s9;s1;s9s11;;s13;s8s14;s13;s7s13;s15;s16s18;s10;s11;s12;s6;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1327.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=000260454-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000260454</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 12 12 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 12.0000000 12.0000000 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 0 0 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">0.002368 0.000573 0.009928 0.004107</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO NO NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.285950e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1366.4647025302</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">216</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">504</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">216</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">72</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">72</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">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="-5.276825"
                                 y3="-0.724919"
                                 z3="0.001139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-5.842538"
                                 y3="-1.332365"
                                 z3="1.40453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-5.844076"
                                 y3="-1.330355"
                                 z3="-1.402496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="6.531062"
                                 y3="-0.256284"
                                 z3="0.000917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.529982"
                                 y3="1.790872"
                                 z3="0.000769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.754624"
                                 y3="1.23857"
                                 z3="0.000593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-0.681264"
                                 y3="0.379852"
                                 z3="-0.000451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="5.486612"
                                 y3="0.500355"
                                 z3="0.000923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.05044"
                                 y3="0.727699"
                                 z3="0.000947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.403814"
                                 y3="-0.591948"
                                 z3="0.000199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-5.418998"
                                 y3="1.197442"
                                 z3="0.002609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.172365"
                                 y3="1.714566"
                                 z3="0.002239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.723047"
                                 y3="0.051853"
                                 z3="-0.000403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.002653"
                                 y3="0.662871"
                                 z3="0.000187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.151332"
                                 y3="-0.152351"
                                 z3="0.00032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.635576"
                                 y3="-1.372168"
                                 z3="-0.000798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.529089"
                                 y3="0.90502"
                                 z3="-0.000573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.079609"
                                 y3="-1.56089"
                                 z3="-0.000102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.800331"
                                 y3="-2.162119"
                                 z3="-0.000667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.813877"
                                 y3="-1.503038"
                                 z3="-0.000783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-6.410593"
                                 y3="1.646783"
                                 z3="0.003522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.972106"
                                 y3="2.792468"
                                 z3="0.002929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.618521"
                                 y3="2.260104"
                                 z3="0.001252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.122444"
                                 y3="1.750685"
                                 z3="0.000524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.644515"
                                 y3="-1.835529"
                                 z3="-0.001255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.696998"
                                 y3="1.99995"
                                 z3="0.000306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.000324"
                                 y3="-2.149516"
                                 z3="0.000023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.717369"
                                 y3="-3.253306"
                                 z3="-0.001003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a17 a26" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a27" order="S"/>
                           <bond atomRefs2="a19 a28" order="S"/>
                        </bondArray>
                        <formula concise="C11H9N3O4S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">270.20039999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H9N3O4S/c15-14(16)11-3-1-2-9(6-11)7-12-13-10-4-5-19(17,18)8-10/h1-8,13H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,16,18,12,11,14,17,10,13,9,15,7,6,8,4,5,2,3,1/E:(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,15.1,16.1,17.1,18.1/rA:28SO1O1O1O1NN2NC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:s1;s1;;;;s6;s4s5;s6;s1s9;s1;s9s11;;s13;s8s14;s13;s7s13;s15;s16s18;s10;s11;s12;s6;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 1.630499 0.000000 1.630496 2.807027 0.000000 11.817183 12.499362 12.500689 0.000000 11.095778 11.876842 11.877727 2.278817 0.000000 4.032516 5.029094 5.029081 8.419453 7.305513 0.000000 4.726489 5.616441 5.616508 7.240326 6.369502 1.374591 0.000000 10.832953 11.561947 11.563113 1.289720 1.291246 7.278768 6.169053 0.000000 2.658362 3.742956 3.742945 9.631895 8.646038 1.392885 2.394576 8.540079 0.000000 1.877725 2.909938 2.909927 9.940545 9.246110 2.463864 2.890791 8.957276 1.366141 0.000000 1.927612 2.923131 2.923144 12.038158 10.965050 3.664605 4.807763 10.927866 2.414690 2.694975 0.000000 2.677857 3.746957 3.746924 10.883363 9.702647 2.464152 3.737547 9.734996 1.494197 2.431189 1.349634 0.000000 7.042839 7.818438 7.819061 4.817879 4.185325 3.674574 2.426581 3.790195 4.821094 5.167125 7.233339 6.125398 0.000000 8.394982 9.175541 9.176333 3.646165 2.767630 4.791984 3.694773 2.489270 6.053440 6.528200 8.438600 7.251686 1.418004 0.000000 9.445527 10.160791 10.161878 2.381999 2.382602 6.067535 4.861813 1.486270 7.255343 7.567924 9.665049 8.530493 2.436856 1.408563 0.000000 6.942638 7.609121 7.609974 5.021054 5.017093 4.278950 2.904707 4.282152 5.134997 5.099431 7.507991 6.577242 1.426705 2.451588 2.795887 0.000000 6.030368 6.897669 6.897791 6.113290 5.078747 2.307943 1.319377 4.974011 3.583919 4.208163 5.955272 4.770644 1.467457 2.485388 3.773417 2.531778 0.000000 9.393706 10.023683 10.024938 2.776980 3.652108 6.471109 5.141244 2.495674 7.488340 7.545891 9.891003 8.878271 2.855578 2.470819 1.410364 2.451309 4.322835 0.000000 8.204023 8.795582 8.796745 4.189339 4.803867 5.684391 4.310814 3.782179 6.525532 6.399754 8.879416 7.977919 2.462156 2.832226 2.421647 1.407365 3.816527 1.413516 0.000000 2.582941 3.343175 3.343161 9.427740 8.970498 2.939121 2.844875 8.538835 2.243246 1.085409 3.752234 3.492631 4.795974 6.206705 7.094963 4.451377 4.119971 6.893729 5.652762 0.000000 2.628765 3.340783 3.340835 13.080830 11.941445 4.673831 5.867737 11.952313 3.483583 3.748686 1.088655 2.239255 8.288541 9.464528 10.714063 8.593888 6.979213 10.969663 9.967390 4.780979 0.000000 3.751574 4.741018 4.741008 10.936701 9.554731 2.707735 4.080486 9.732478 2.261138 3.431798 2.153510 1.096347 6.320265 7.292630 8.640730 6.985006 4.880904 9.153243 8.391296 4.448919 2.694218 0.000000 4.721605 5.719908 5.719897 8.529239 7.163887 1.030561 2.100905 7.319811 2.097298 3.364740 3.946249 2.611462 4.005303 4.889418 6.253890 4.876736 2.539387 6.860662 6.251585 3.948432 4.831162 2.413043 0.000000 8.756502 9.583701 9.584349 3.955579 2.407873 4.903882 4.043189 2.674437 6.257076 6.933972 8.559341 7.294899 2.200987 1.094390 2.163367 3.458755 2.727754 3.447128 3.926040 6.769536 9.533604 7.170632 4.768255 0.000000 6.024594 6.656670 6.657364 6.094707 6.084289 3.899482 2.581783 5.376082 4.496981 4.235028 6.779758 5.983771 2.173808 3.435523 3.889840 1.094032 2.742979 3.446056 2.180414 3.474338 7.867723 6.536938 4.679268 4.359021 0.000000 6.565933 7.472730 7.472913 6.255149 4.837504 2.567129 2.127046 5.018883 3.957514 4.851247 6.168422 4.877719 2.201785 2.665300 4.069991 3.500301 1.107730 4.911379 4.663350 4.959553 7.116361 4.735887 2.330088 2.438221 3.835838 0.000000 10.375417 10.963942 10.965359 2.434643 3.975826 7.557013 6.219176 2.694122 8.549454 8.547254 10.943692 9.953359 3.947983 3.449668 2.170128 3.453375 5.414992 1.092793 2.200029 7.840897 12.025844 10.243423 7.953229 4.328741 4.367111 5.978017 0.000000 8.384503 8.884680 8.885959 4.850402 5.775338 6.338428 4.974992 4.664620 7.008283 6.674707 9.274138 8.494009 3.451486 3.926555 3.416456 2.170013 4.698962 2.172549 1.094336 5.801562 10.360047 9.016678 7.014103 5.020360 2.511337 5.628374 2.535791 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C11H9N3O4S</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="4.933737"
                                 y3="0.558347"
                                 z3="0.000254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.513489"
                                 y3="1.152126"
                                 z3="1.403765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="5.514718"
                                 y3="1.150901"
                                 z3="-1.403262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-6.881834"
                                 y3="0.363139"
                                 z3="0.001077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-5.928405"
                                 y3="-1.706639"
                                 z3="0.000234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.367033"
                                 y3="-1.323092"
                                 z3="-0.00051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="0.313836"
                                 y3="-0.43976"
                                 z3="-0.001197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-5.855177"
                                 y3="-0.417471"
                                 z3="0.000759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.674326"
                                 y3="-0.842351"
                                 z3="-0.000137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.05815"
                                 y3="0.468764"
                                 z3="-0.000537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="5.031377"
                                 y3="-1.36679"
                                 z3="0.001152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.773109"
                                 y3="-1.854922"
                                 z3="0.000757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.082239"
                                 y3="-0.0562"
                                 z3="-0.000814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.375645"
                                 y3="-0.637437"
                                 z3="-0.000273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.505147"
                                 y3="0.204154"
                                 z3="0.000212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.961832"
                                 y3="1.365415"
                                 z3="-0.000804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.908348"
                                 y3="-0.936773"
                                 z3="-0.00135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.400842"
                                 y3="1.610655"
                                 z3="0.000191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.107991"
                                 y3="2.182114"
                                 z3="-0.000327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.489458"
                                 y3="1.393264"
                                 z3="-0.001196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="6.012306"
                                 y3="-1.838962"
                                 z3="0.001835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.547955"
                                 y3="-2.9279"
                                 z3="0.001154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.207322"
                                 y3="-2.341203"
                                 z3="-0.000133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.520582"
                                 y3="-1.722187"
                                 z3="-0.00024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.960311"
                                 y3="1.805713"
                                 z3="-0.001226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.101555"
                                 y3="-2.027524"
                                 z3="-0.000772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.307686"
                                 y3="2.220434"
                                 z3="0.000579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.999794"
                                 y3="3.271088"
                                 z3="-0.000355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a17 a26" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a27" order="S"/>
                           <bond atomRefs2="a19 a28" order="S"/>
                        </bondArray>
                        <formula concise="C11H9N3O4S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">270.20039999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H9N3O4S/c15-14(16)11-3-1-2-9(6-11)7-12-13-10-4-5-19(17,18)8-10/h1-8,13H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,16,18,12,11,14,17,10,13,9,15,7,6,8,4,5,2,3,1/E:(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,15.1,16.1,17.1,18.1/rA:28SO1O1O1O1NN2NC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:s1;s1;;;;s6;s4s5;s6;s1s9;s1;s9s11;;s13;s8s14;s13;s7s13;s15;s16s18;s10;s11;s12;s6;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1469547 0.0960830 0.0906605</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= 9316 NPrTT= 48011 LenC2= 7338 LenP2D= 23618.</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= 216 RedAO= T EigKep= 7.27D-04 NBF= 216</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216</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= 198 199 199 199 199 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">-1285.55626373491</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1285.43506029406</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.121203440845</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1277.25791298664</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">8.177147307421</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1285.56858871731</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-8.310675730674</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1286.04550277204</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.476914054727</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1285.93460496017</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.110897811873</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1286.26486816722</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.330263207057</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1286.25473916722</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.010129000003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1286.22847428905</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.026264878165</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1286.27498491420</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.046510625142</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1286.27750702979</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002522115595</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1286.27760045310</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000093423304</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1286.27761380977</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013356677</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1286.27759359247</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000020217303</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1286.27757503291</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000018559557</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1286.27759448200</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019449084</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1286.27759525648</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000774481</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1286.27759546429</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000207816</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1286.27759554293</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000078638</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1286.27759554964</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006706</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1286.27759554991</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000274</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1286.27759554995</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000043</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1286.27759554998</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000024</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1286.27759555000</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</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">-1286.27759555</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">24</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.281354891930e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.752423573221e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.818326383211e+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=279905332.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      161518 IEndB=      161518 NGot=   402653184 MDV=   127856901</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   127856901 LenY=   127809804</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=  23436 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= 402652684 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=279752424.</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= 23436 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= 1.19D-14 1.15D-09 XBig12= 1.44D+03 2.47D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 84 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 1 Test12= 1.19D-14 1.15D-09 XBig12= 4.85D+02 5.70D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 2 Test12= 1.19D-14 1.15D-09 XBig12= 2.22D+00 2.67D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 3 Test12= 1.19D-14 1.15D-09 XBig12= 3.21D-03 1.01D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 4 Test12= 1.19D-14 1.15D-09 XBig12= 8.76D-07 1.60D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">26 vectors produced by pass 5 Test12= 1.19D-14 1.15D-09 XBig12= 9.68D-11 8.84D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.19D-14 1.15D-09 XBig12= 9.36D-15 1.94D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.49D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 443 with 87 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 226.54 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">404.569 5.478 186.434 -0.008 0.000 88.603</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">751.318 42.299 486.913 -0.063 0.044 210.619</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">PT1504.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-19T16:54:16.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="72">-88.29981 -18.81474 -18.81451 -18.76549 -18.76549 -14.22536 -14.11437 -14.08758 -10.01199 -9.99426 -9.98506 -9.97920 -9.97393 -9.96868 -9.95849 -9.95611 -9.95204 -9.95166 -9.95116 -7.89192 -5.91134 -5.91028 -5.90905 -1.12436 -0.99289 -0.97233 -0.96884 -0.87613 -0.85694 -0.83568 -0.79922 -0.75894 -0.73533 -0.71292 -0.67584 -0.65951 -0.63806 -0.59506 -0.58055 -0.56511 -0.54785 -0.52555 -0.51887 -0.50328 -0.48299 -0.47303 -0.46624 -0.45895 -0.44019 -0.43432 -0.43343 -0.42821 -0.42335 -0.42144 -0.40555 -0.40503 -0.37977 -0.36647 -0.35511 -0.34827 -0.30397 -0.28350 -0.28329 -0.27625 -0.27086 -0.26918 -0.25237 -0.25039 -0.24292 -0.24149 -0.23638 -0.21709</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="144">-0.15332 -0.13648 -0.10777 -0.07571 -0.07203 -0.04697 -0.03395 -0.00822 -0.00427 0.01256 0.03658 0.04641 0.05405 0.06589 0.06871 0.08646 0.09495 0.09900 0.11398 0.11979 0.12982 0.14079 0.14462 0.16275 0.16717 0.18540 0.19519 0.20737 0.20962 0.21938 0.22252 0.24181 0.25021 0.25684 0.25800 0.26008 0.27380 0.28810 0.29015 0.29658 0.30066 0.31177 0.31273 0.31848 0.32745 0.33529 0.33601 0.34767 0.35288 0.35348 0.36255 0.36818 0.37570 0.38188 0.38638 0.39265 0.40271 0.40332 0.43250 0.44984 0.47318 0.48168 0.48831 0.49000 0.51257 0.51306 0.52185 0.52547 0.55347 0.55515 0.57330 0.57398 0.57835 0.59236 0.60395 0.62391 0.62736 0.64356 0.65705 0.66297 0.67317 0.68445 0.69290 0.69589 0.72028 0.72798 0.74295 0.76758 0.77591 0.78199 0.80408 0.83062 0.84771 0.86731 0.87833 0.89214 0.89711 0.90871 0.94313 0.94393 0.95276 0.96973 1.00910 1.04324 1.05968 1.09175 1.10383 1.14240 1.15225 1.21071 1.24365 1.26101 1.28917 1.31001 1.35499 1.37652 1.42416 1.43982 1.50552 1.53867 1.72840 5.04407 5.08628 5.11895 7.32647 22.23230 22.25556 22.45779 22.48421 22.51415 22.56852 22.60336 22.61371 22.64180 22.66492 22.73217 31.32759 31.40720 31.50039 41.39250 41.42373 41.43396 41.53859 191.55930</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 C C H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="28">0.856265 -0.530889 -0.530886 -0.198110 -0.204611 -0.416799 0.020587 0.022008 0.548011 -0.516031 -0.351064 -0.241417 0.490291 -0.505181 0.385063 -0.369424 -0.379030 -0.356714 -0.180015 0.306036 0.290367 0.256329 0.288584 0.283332 0.275581 0.218993 0.292232 0.246492</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="19">S O O O O N N N C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="19">0.856265 -0.530889 -0.530886 -0.198110 -0.204611 -0.128215 0.020587 0.022008 0.548011 -0.209995 -0.060697 0.014912 0.490291 -0.221849 0.385063 -0.093843 -0.160037 -0.064481 0.066477</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">-5.40502697e-01 -1.82309045e+00 2.16162180e-04</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.04568982e+02 5.47807148e+00 1.86434215e+02 -8.01996335e-03 3.04846250e-04 8.86032115e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-16.5029 -4.0100 -0.0018 -0.0016 -0.0006 3.4645 14.8011 31.3282 37.3651</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">14.5748 30.9810 37.3635 54.7847 82.4275 107.5545 131.0282 148.8653 177.3532 200.0035 230.3157 232.7056 275.6864 286.6917 299.5144 337.7614 365.3444 396.5684 397.9165 424.8164 456.2207 476.5534 513.5269 530.1101 564.9181 566.2803 592.7554 631.0064 647.5415 649.0075 680.8837 686.2912 703.3641 740.3821 769.1239 799.5600 806.8862 826.9804 895.1031 903.3696 907.1205 929.6427 935.1129 952.8711 957.7362 986.9803 1010.1815 1036.0408 1079.9842 1084.2090 1095.4781 1122.6136 1175.0331 1210.6027 1218.1949 1242.5747 1297.1406 1301.0277 1339.1930 1374.9412 1401.2417 1436.4569 1477.4617 1532.7532 1560.2631 1570.8718 1590.1794 1617.4588 1644.9607 2993.6385 3138.6368 3154.4781 3164.7040 3173.7614 3190.7470 3245.6955 3272.2777 3396.1442</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="78">8.3297 7.5142 8.5772 12.1921 6.8876 10.1804 5.7537 5.6827 4.9024 7.5946 2.7148 8.9012 7.1821 4.9307 9.7566 4.4647 7.9098 7.2274 3.2842 3.2370 7.8330 8.8169 8.3176 3.5236 1.4927 6.9062 2.0193 6.3639 1.3304 6.7052 8.2102 2.2434 5.5769 1.8355 6.0541 5.5307 10.5204 1.4545 3.4572 1.4136 1.4330 13.3250 2.3622 1.6092 1.3949 6.2242 1.3669 1.1525 3.5300 2.0963 1.7867 1.6576 1.1440 2.6358 2.3257 2.0703 2.1443 1.5225 1.8157 10.6645 4.7777 3.7132 2.6313 1.8201 6.0824 8.0650 5.7826 6.9981 7.1819 1.0877 1.0922 1.0880 1.0920 1.0946 1.0969 1.1047 1.0993 1.0754</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="78">0.0010 0.0042 0.0071 0.0216 0.0276 0.0694 0.0582 0.0742 0.0909 0.1790 0.0848 0.2840 0.3216 0.2388 0.5157 0.3001 0.6220 0.6697 0.3064 0.3442 0.9606 1.1798 1.2923 0.5834 0.2807 1.3048 0.4180 1.4929 0.3287 1.6640 2.2426 0.6225 1.6256 0.5928 2.1101 2.0832 4.0356 0.5861 1.6320 0.6797 0.6948 6.7850 1.2170 0.8609 0.7539 3.5723 0.8218 0.7289 2.4258 1.4519 1.2633 1.2308 0.9306 2.2760 2.0334 1.8833 2.1258 1.5183 1.9186 11.8784 5.5271 4.5142 3.3842 2.5194 8.7241 11.7256 8.6152 10.7868 11.4498 5.7434 6.3395 6.3788 6.4435 6.4958 6.5796 6.8567 6.9350 7.3082</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="78">6.5267 0.0793 6.1407 0.0171 0.0131 1.0385 0.2052 3.8188 0.6053 3.2205 29.4488 0.8682 16.8901 0.8783 33.9747 4.0526 33.7646 11.2598 0.5852 0.0744 8.5377 13.2623 4.9840 0.6002 38.8051 4.9985 73.4835 5.7621 0.1050 2.4782 81.0440 23.7167 16.9002 104.0803 13.6172 15.7501 159.2957 31.5585 2.9145 0.3762 1.1843 114.5812 3.1336 55.7477 0.6546 0.2124 1.5096 7.9632 155.4542 45.1703 7.6857 18.7524 23.9218 87.6159 291.7357 20.2430 99.3200 6.0607 25.3404 114.1665 2.6591 16.8406 43.4580 70.3417 6.3923 177.8815 5.6016 0.1141 264.6061 40.8428 3.9264 5.3697 4.1264 5.4730 5.2772 8.5063 16.9097 4.0053</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 6 6 1 1 1 1 1 1 1 1 1</array>
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</module>
