<?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-KIMIK2125</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000005321</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Apr-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-3.1310"
                        y3="2.7137"
                        z3="1.3487"/>
                  <atom elementType="S"
                        id="a2"
                        x3="0.6570"
                        y3="-2.2626"
                        z3="0.1142"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.4498"
                        y3="-3.0951"
                        z3="1.0112"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.3693"
                        y3="-2.7530"
                        z3="-1.2281"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.8183"
                        y3="-1.8702"
                        z3="0.9130"/>
                  <atom elementType="N"
                        id="a6"
                        x3="3.3634"
                        y3="3.0137"
                        z3="-0.3254"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-2.8770"
                        y3="0.0654"
                        z3="-1.4687"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-3.1726"
                        y3="1.1742"
                        z3="-0.7387"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.4515"
                        y3="-0.7133"
                        z3="-0.0149"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.2993"
                        y3="-0.2773"
                        z3="1.0034"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.2384"
                        y3="0.0887"
                        z3="-1.1362"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.6250"
                        y3="-0.8138"
                        z3="0.3639"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.7209"
                        y3="1.7624"
                        z3="-0.2206"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.9339"
                        y3="0.9605"
                        z3="0.9005"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.8731"
                        y3="1.3265"
                        z3="-1.2390"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.9185"
                        y3="0.3047"
                        z3="1.1118"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.1160"
                        y3="-0.9029"
                        z3="-0.9157"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.6982"
                        y3="1.2785"
                        z3="0.5206"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.7955"
                        y3="-1.9033"
                        z3="1.9408"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.4742"
                        y3="-0.8814"
                        z3="1.8891"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.5903"
                        y3="-0.2313"
                        z3="-1.9467"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.5909"
                        y3="1.2899"
                        z3="1.7014"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.7004"
                        y3="1.9416"
                        z3="-2.1185"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.5494"
                        y3="0.4166"
                        z3="2.1261"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.9500"
                        y3="-1.7612"
                        z3="-1.5546"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.9768"
                        y3="3.3312"
                        z3="0.4133"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.2077"
                        y3="3.5961"
                        z3="-1.1374"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
               </bondArray>
               <formula concise="C 10 H 9 Cl 1 N 4 O 2 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">275.6505999999998</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/C10H9ClN4O2S/c11-10-5-8(6-13-14-10)15-18(16,17)9-3-1-7(12)2-4-9/h1-6,15H,12H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,10,11,16,17,13,12,9,18,1,6,7,8,5,3,4,2/E:(1,2)(3,4)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.2,14.2,16.1,17.1/rA:27ClSO1O1NNN2N2C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s2;s2;s2;;;s7;s2;s9;s9;s5;s6;s10s13;s11s13;s12;s7s12;s1s8s16;s5;s10;s11;s14;s15;s16;s17;s6;s6;/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-5611.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=000005321.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000005321</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">35 32 16 16 14 14 14 14 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="27">34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 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 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="27">3 0 0 0 2 2 2 2 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="27">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="28">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">1 2 2 2 2 5 5 6 6 6 7 7 8 9 9 10 10 11 11 12 12 13 13 14 15 16 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">18 3 4 5 9 12 19 13 26 27 8 17 18 10 11 14 20 15 21 16 17 14 15 22 23 18 24 25</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="28">1.7126 1.4581 1.4577 1.723 1.7459 1.4381 1.0286 1.4105 1.0113 1.0113 1.36 1.35 1.3497 1.3949 1.395 1.3948 1.0863 1.3948 1.086 1.3771 1.3735 1.3947 1.395 1.087 1.0871 1.3805 1.0852 1.0828</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="44">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">3 3 3 4 4 5 2 2 12 13 13 26 8 7 2 2 10 9 9 14 9 9 15 5 5 16 6 6 14 10 10 13 11 11 13 12 12 18 7 7 12 1 1 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">2 2 2 2 2 2 5 5 5 6 6 6 7 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="44">4 5 9 5 9 9 12 19 19 26 27 27 17 18 10 11 11 14 20 20 15 21 21 16 17 17 14 15 15 13 22 22 13 23 23 18 24 24 12 25 25 8 16 16</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="44">118.7954 108.082 107.7403 109.544 108.6779 102.8168 118.0721 115.91 114.6827 120.0348 120.0267 119.9378 119.1702 119.1694 119.9974 120.0066 119.996 120.0034 121.282 118.713 119.9952 121.4446 118.558 120.5833 120.5702 118.8465 120.0139 119.9873 119.9988 120.0034 119.3117 120.6848 120.0033 119.306 120.6907 117.4332 121.2571 121.3096 122.4538 114.4103 123.1166 115.2825 121.7906 122.9269</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="61">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">3 3 4 4 9 9 3 3 4 4 5 5 2 2 19 19 26 26 27 27 17 8 8 7 7 2 2 11 11 2 2 10 10 9 9 20 20 9 9 21 21 5 5 17 17 5 5 16 16 6 6 15 15 6 6 14 14 12 12 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 6 6 6 6 7 7 7 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="61">5 5 5 5 5 5 9 9 9 9 9 9 12 12 12 12 13 13 13 13 8 17 17 18 18 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 14 14 14 14 15 15 15 15 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="61">12 19 12 19 12 19 10 11 10 11 10 11 16 17 16 17 14 15 14 15 18 12 25 1 16 14 20 14 20 15 21 15 21 13 22 13 22 13 23 13 23 18 24 18 24 7 25 7 25 10 22 10 22 11 23 11 23 1 8 1 8</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="61">165.808 24.065 -63.3792 154.8778 52.042 -89.7011 -24.0238 155.9856 -153.9646 26.0448 89.9916 -89.999 -120.001 59.9925 22.1958 -157.8107 -0.1657 179.8836 -179.8823 0.167 -0.0283 0.0391 178.4862 -179.9719 0.0122 -179.9889 -0.4658 0.0017 179.5248 179.9904 -0.5606 -0.0002 179.4488 -0.0031 179.8967 -179.5383 0.3615 0.0001 179.8929 -179.4647 0.4281 -179.9918 0.114 0.0146 -179.8797 179.9741 1.6626 -0.0322 -178.3438 -179.9477 0.1539 0.003 -179.8954 179.9492 0.058 -0.0015 -179.8927 179.9778 -0.0054 -0.1281 179.8888</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">143</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">162</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">27</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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= 9045 NPrTT= 45553 LenC2= 8014 LenP2D= 25827.</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= 214 RedAO= T EigKep= 5.24D-04 NBF= 214</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214</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 28 out of a maximum of 143</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="75">0.00154 0.00318 0.00909 0.01261 0.01551 0.01553 0.01640 0.01786 0.01997 0.02099 0.02149 0.02159 0.02159 0.02162 0.02168 0.02189 0.02262 0.02320 0.02352 0.02432 0.02950 0.03028 0.09477 0.10249 0.11700 0.13724 0.15573 0.15644 0.15867 0.15987 0.15994 0.16001 0.16007 0.16084 0.16361 0.18246 0.18390 0.19990 0.22030 0.23127 0.23639 0.23735 0.24155 0.24784 0.24994 0.25189 0.26129 0.26916 0.30253 0.34016 0.35157 0.35167 0.35260 0.35373 0.35516 0.37067 0.41855 0.42376 0.42530 0.43376 0.45361 0.45752 0.45758 0.45985 0.46240 0.46506 0.46803 0.47054 0.48703 0.49567 0.51283 0.53310 0.54308 0.57586 0.88433</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-6.30924326D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00226307 0.00000227 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000568 0.00000544 0.00000544</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="133">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="133">3.43852 3.07177 3.06754 3.63511 3.50246 2.63400 1.95168 2.61729 1.92087 1.92100 2.62249 2.56800 2.55873 2.66099 2.66125 2.65141 2.06802 2.65160 2.06983 2.68055 2.71078 2.70481 2.70323 2.07042 2.07021 2.66227 2.06588 2.06534 2.14659 1.72765 1.92950 1.91357 1.89220 1.82329 2.14283 1.82408 2.05361 2.11256 2.11196 2.05865 2.09218 2.04224 2.06976 2.06572 2.14718 2.06508 2.10723 2.11076 2.06525 2.10308 2.11453 2.12123 2.13506 2.02501 2.10147 2.10235 2.07934 2.10466 2.08802 2.09050 2.10470 2.08680 2.09168 2.03559 2.13066 2.11687 2.16509 1.99577 2.12233 2.01903 2.05841 2.20571 -2.69355 -0.29408 -0.42597 1.97350 1.59872 -2.28499 -0.53182 2.57625 -2.93231 0.17576 1.31136 -1.86375 2.47559 -0.73450 0.16519 -3.04490 -0.00443 -3.13844 -3.13893 0.01025 -0.02037 0.01149 -3.12947 -3.13158 0.00191 3.12110 -0.00461 0.01469 -3.11102 -3.11955 -0.00479 -0.01306 3.10170 -0.00208 -3.14064 3.12360 -0.01496 -0.00118 3.13689 -3.11576 0.02231 3.04511 -0.08475 -0.03209 3.12125 -3.06072 0.08021 0.01592 -3.12635 3.13773 -0.00690 -0.01134 3.12721 -3.13606 0.00906 0.01302 -3.12504 -3.12460 0.02526 0.00535 -3.12798</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="133">-0.00009 -0.00003 0.00022 0.00017 -0.00020 0.00022 0.00016 -0.00003 0.00000 0.00001 -0.00002 0.00001 0.00011 0.00007 0.00007 -0.00002 0.00002 -0.00002 0.00001 -0.00003 0.00007 0.00004 0.00002 0.00001 0.00001 0.00004 0.00003 0.00004 0.00001 0.00000 0.00000 -0.00010 0.00001 0.00010 0.00008 -0.00003 0.00001 0.00000 0.00001 -0.00001 0.00002 0.00001 0.00006 0.00002 -0.00007 0.00004 -0.00002 -0.00002 0.00003 -0.00002 -0.00001 0.00003 -0.00004 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00003 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00003 0.00002 -0.00005 0.00001 0.00007 -0.00002 0.00004 -0.00001 0.00005 -0.00001 -0.00001 -0.00004 -0.00004 0.00003 0.00003 0.00001 0.00000 -0.00005 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00002 -0.00002 -0.00001 0.00002 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="133">-0.00001 -0.00012 -0.00026 0.00098 -0.00020 0.00000 0.00007 0.00002 0.00000 0.00000 0.00016 -0.00007 -0.00006 0.00000 0.00002 0.00003 0.00001 0.00001 0.00005 -0.00002 0.00000 -0.00003 0.00001 0.00000 0.00000 0.00009 0.00002 0.00003 0.00007 -0.00017 -0.00011 -0.00013 0.00016 0.00018 -0.00043 0.00005 0.00050 -0.00004 -0.00003 0.00007 -0.00010 0.00003 0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00003 -0.00003 0.00022 -0.00022 0.00001 0.00000 -0.00003 0.00002 -0.00001 -0.00005 0.00006 -0.00001 -0.00003 0.00004 -0.00005 0.00001 0.00004 0.00009 -0.00001 -0.00008 0.00003 -0.00005 0.00002 -0.00064 -0.00008 -0.00073 -0.00017 -0.00051 0.00005 0.00017 0.00010 0.00003 -0.00004 0.00002 -0.00005 -0.00155 -0.00138 -0.00192 -0.00176 -0.00003 -0.00008 0.00009 0.00005 0.00011 0.00023 0.00074 -0.00026 -0.00036 -0.00007 -0.00005 0.00001 0.00002 0.00012 0.00015 0.00005 0.00008 -0.00008 -0.00005 -0.00010 -0.00006 -0.00002 0.00002 -0.00006 -0.00001 0.00024 0.00009 0.00009 -0.00006 -0.00049 -0.00104 -0.00032 -0.00087 0.00006 0.00002 0.00011 0.00007 -0.00001 -0.00005 -0.00005 -0.00009 0.00015 0.00025 0.00030 0.00040</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="133">-0.00042 0.00019 0.00071 0.00003 -0.00086 0.00013 0.00011 -0.00011 0.00001 0.00002 -0.00012 0.00003 0.00024 0.00022 0.00010 -0.00014 0.00002 -0.00006 -0.00006 -0.00009 0.00016 0.00011 0.00000 0.00001 0.00001 -0.00001 0.00003 0.00011 0.00014 0.00026 0.00012 -0.00056 -0.00021 0.00030 0.00096 0.00025 0.00056 0.00005 0.00004 -0.00009 0.00014 0.00000 0.00014 0.00023 -0.00036 0.00022 -0.00010 -0.00012 0.00018 -0.00016 -0.00002 0.00013 -0.00013 -0.00002 0.00000 0.00011 -0.00012 0.00001 0.00006 -0.00007 0.00007 -0.00007 0.00000 0.00015 -0.00002 -0.00013 -0.00014 0.00009 0.00005 0.00006 0.00011 -0.00017 0.00231 0.00456 0.00234 0.00459 0.00200 0.00425 -0.00048 -0.00035 -0.00058 -0.00046 0.00000 0.00013 -0.00058 -0.00085 -0.00302 -0.00329 0.00007 0.00011 -0.00017 -0.00013 -0.00082 -0.00026 -0.00059 0.00101 0.00087 -0.00002 -0.00002 -0.00017 -0.00017 0.00007 0.00006 0.00022 0.00020 -0.00003 0.00005 -0.00003 0.00005 -0.00007 -0.00016 -0.00005 -0.00014 -0.00147 -0.00120 -0.00121 -0.00094 0.00156 0.00191 0.00130 0.00165 0.00020 0.00012 0.00016 0.00008 -0.00015 -0.00007 -0.00011 -0.00002 0.00005 0.00019 -0.00022 -0.00008</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="133">-0.00043 0.00007 0.00044 0.00101 -0.00106 0.00013 0.00018 -0.00008 0.00001 0.00001 0.00004 -0.00003 0.00017 0.00022 0.00012 -0.00011 0.00003 -0.00005 -0.00001 -0.00011 0.00016 0.00008 0.00001 0.00001 0.00001 0.00008 0.00005 0.00013 0.00020 0.00009 0.00001 -0.00069 -0.00005 0.00048 0.00056 0.00034 0.00110 0.00001 0.00001 -0.00002 0.00004 0.00003 0.00015 0.00021 -0.00036 0.00022 -0.00008 -0.00014 0.00018 -0.00013 -0.00005 0.00035 -0.00035 -0.00001 0.00000 0.00009 -0.00009 0.00000 0.00000 0.00000 0.00006 -0.00010 0.00004 0.00011 -0.00001 -0.00010 -0.00005 0.00008 -0.00003 0.00008 0.00007 -0.00015 0.00168 0.00447 0.00162 0.00442 0.00150 0.00429 -0.00031 -0.00025 -0.00055 -0.00050 0.00002 0.00008 -0.00213 -0.00224 -0.00493 -0.00504 0.00003 0.00003 -0.00008 -0.00008 -0.00071 -0.00003 0.00015 0.00075 0.00052 -0.00009 -0.00008 -0.00016 -0.00015 0.00019 0.00021 0.00026 0.00028 -0.00011 0.00001 -0.00012 -0.00001 -0.00009 -0.00014 -0.00011 -0.00015 -0.00124 -0.00111 -0.00112 -0.00100 0.00107 0.00087 0.00098 0.00078 0.00026 0.00014 0.00027 0.00015 -0.00016 -0.00011 -0.00016 -0.00012 0.00020 0.00044 0.00008 0.00032</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="133">3.43809 3.07184 3.06799 3.63612 3.50140 2.63413 1.95186 2.61721 1.92088 1.92101 2.62253 2.56797 2.55890 2.66121 2.66137 2.65130 2.06806 2.65155 2.06982 2.68044 2.71094 2.70489 2.70324 2.07043 2.07021 2.66236 2.06593 2.06548 2.14679 1.72775 1.92950 1.91288 1.89215 1.82378 2.14339 1.82442 2.05471 2.11256 2.11198 2.05862 2.09222 2.04227 2.06991 2.06593 2.14683 2.06531 2.10715 2.11062 2.06543 2.10295 2.11449 2.12158 2.13471 2.02500 2.10147 2.10244 2.07924 2.10466 2.08803 2.09049 2.10476 2.08670 2.09172 2.03570 2.13065 2.11678 2.16504 1.99585 2.12230 2.01912 2.05848 2.20556 -2.69187 -0.28961 -0.42435 1.97792 1.60022 -2.28070 -0.53213 2.57600 -2.93286 0.17526 1.31138 -1.86367 2.47346 -0.73673 0.16026 -3.04994 -0.00440 -3.13841 -3.13900 0.01017 -0.02109 0.01146 -3.12932 -3.13083 0.00243 3.12101 -0.00469 0.01453 -3.11117 -3.11935 -0.00458 -0.01280 3.10198 -0.00219 -3.14063 3.12347 -0.01497 -0.00127 3.13675 -3.11586 0.02216 3.04387 -0.08586 -0.03321 3.12025 -3.05965 0.08108 0.01689 -3.12556 3.13799 -0.00675 -0.01108 3.12736 -3.13622 0.00895 0.01285 -3.12516 -3.12441 0.02570 0.00543 -3.12766</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">0.000222 0.000048 0.009153 0.002262</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">-1.131415e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="28">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">1 2 2 2 2 5 5 6 6 6 7 7 8 9 9 10 10 11 11 12 12 13 13 14 15 16 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">18 3 4 5 9 12 19 13 26 27 8 17 18 10 11 14 20 15 21 16 17 14 15 22 23 18 24 25</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="28">1.8196 1.6255 1.6233 1.9236 1.8534 1.3939 1.0328 1.385 1.0165 1.0165 1.3878 1.3589 1.354 1.4081 1.4083 1.4031 1.0944 1.4032 1.0953 1.4185 1.4345 1.4313 1.4305 1.0956 1.0955 1.4088 1.0932 1.0929</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0002|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="44">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">3 3 3 4 4 5 2 2 12 13 13 26 8 7 2 2 10 9 9 14 9 9 15 5 5 16 6 6 14 10 10 13 11 11 13 12 12 18 7 7 12 1 1 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">2 2 2 2 2 2 5 5 5 6 6 6 7 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="44">4 5 9 5 9 9 12 19 19 26 27 27 17 18 10 11 11 14 20 20 15 21 21 16 17 17 14 15 15 13 22 22 13 23 23 18 24 24 12 25 25 8 16 16</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="44">122.9905 98.9873 110.552 109.6392 108.4153 104.4671 122.775 104.5123 117.6634 121.0405 121.0066 117.9517 119.8731 117.0118 118.5887 118.3571 123.0246 118.3206 120.7356 120.9374 118.3301 120.4977 121.1539 121.5377 122.3301 116.0245 120.4053 120.456 119.1373 120.5883 119.6349 119.7766 120.5907 119.5646 119.8443 116.6308 122.0778 121.2879 124.0507 114.349 121.6003 115.6819 117.9384 126.3781</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-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 =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="60">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">3 3 4 4 9 9 3 3 4 4 5 5 2 2 19 19 26 26 27 27 17 8 8 7 7 2 2 11 11 2 2 10 10 9 9 20 20 9 9 21 21 5 5 17 17 5 5 16 16 6 6 15 15 6 6 14 14 12 12 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 6 6 6 6 7 7 7 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">5 5 5 5 5 5 9 9 9 9 9 9 12 12 12 12 13 13 13 13 8 17 17 18 18 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 14 14 14 14 15 15 15 15 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="60">12 19 12 19 12 19 10 11 10 11 10 11 16 17 16 17 14 15 14 15 18 12 25 1 16 14 20 14 20 15 21 15 21 13 22 13 22 13 23 13 23 18 24 18 24 7 25 7 25 10 22 10 22 11 23 11 23 1 8 1</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="60">-154.3291 -16.8497 -24.4062 113.0733 91.6001 -130.9205 -30.4708 147.6085 -168.009 10.0704 75.1356 -106.785 141.841 -42.0835 9.4647 -174.4597 -0.2539 -179.8194 -179.8472 0.5873 -1.1673 0.6585 -179.3057 -179.4263 0.1093 178.8258 -0.2641 0.8417 -178.2482 -178.7369 -0.2743 -0.7484 177.7142 -0.1191 -179.9452 178.9688 -0.8572 -0.0676 179.7304 -178.5197 1.2783 174.4717 -4.8557 -1.8384 178.8342 -175.3662 4.5955 0.9119 -179.1264 179.7788 -0.3953 -0.6499 179.1759 -179.6833 0.5193 0.7457 -179.0517 -179.0266 1.4471 0.3065</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</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="Cl"
                                 id="a1"
                                 x3="-3.1310"
                                 y3="2.7137"
                                 z3="1.3487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="0.6570"
                                 y3="-2.2626"
                                 z3="0.1142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.4498"
                                 y3="-3.0951"
                                 z3="1.0112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.3693"
                                 y3="-2.7530"
                                 z3="-1.2281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.8183"
                                 y3="-1.8702"
                                 z3="0.9130">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="3.3634"
                                 y3="3.0137"
                                 z3="-0.3254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-2.8770"
                                 y3="0.0654"
                                 z3="-1.4687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-3.1726"
                                 y3="1.1742"
                                 z3="-0.7387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.4515"
                                 y3="-0.7133"
                                 z3="-0.0149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.2993"
                                 y3="-0.2773"
                                 z3="1.0034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.2384"
                                 y3="0.0887"
                                 z3="-1.1362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.6250"
                                 y3="-0.8138"
                                 z3="0.3639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.7209"
                                 y3="1.7624"
                                 z3="-0.2206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.9339"
                                 y3="0.9605"
                                 z3="0.9005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.8731"
                                 y3="1.3265"
                                 z3="-1.2390">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.9185"
                                 y3="0.3047"
                                 z3="1.1118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.1160"
                                 y3="-0.9029"
                                 z3="-0.9157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.6982"
                                 y3="1.2785"
                                 z3="0.5206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.7955"
                                 y3="-1.9033"
                                 z3="1.9408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.4742"
                                 y3="-0.8814"
                                 z3="1.8891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.5903"
                                 y3="-0.2313"
                                 z3="-1.9467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.5909"
                                 y3="1.2899"
                                 z3="1.7014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.7004"
                                 y3="1.9416"
                                 z3="-2.1185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.5494"
                                 y3="0.4166"
                                 z3="2.1261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.9500"
                                 y3="-1.7612"
                                 z3="-1.5546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.9768"
                                 y3="3.3312"
                                 z3="0.4133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.2077"
                                 y3="3.5961"
                                 z3="-1.1374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 9 Cl 1 N 4 O 2 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">275.6505999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H9ClN4O2S/c11-10-5-8(6-13-14-10)15-18(16,17)9-3-1-7(12)2-4-9/h1-6,15H,12H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,10,11,16,17,13,12,9,18,1,6,7,8,5,3,4,2/E:(1,2)(3,4)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.2,14.2,16.1,17.1/rA:27ClSO1O1NNN2N2C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s2;s2;s2;;;s7;s2;s9;s9;s5;s6;s10s13;s11s13;s12;s7s12;s1s8s16;s5;s10;s11;s14;s15;s16;s17;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 6.374676 0.000000 7.405389 1.458149 0.000000 6.984039 1.457749 2.509776 0.000000 5.152723 1.722954 2.579593 2.602698 0.000000 6.713408 5.946191 6.539557 6.560056 6.547727 0.000000 3.875016 4.518220 5.904224 4.305779 3.695577 6.995870 0.000000 2.594037 5.215829 6.531130 5.311070 4.187984 6.802490 1.360043 0.000000 5.882435 1.745917 2.593425 2.608330 2.711348 4.200274 4.632043 5.046667 0.000000 6.209144 2.725664 2.943078 3.851439 3.502133 3.705226 5.746547 5.923129 1.394918 0.000000 5.670715 2.725828 3.846115 2.973052 3.502360 3.705219 4.128876 4.559960 1.394966 2.416061 0.000000 3.959940 2.714571 3.883004 3.205026 1.438143 6.325269 2.387241 2.750079 3.101361 4.012097 3.356168 0.000000 6.132896 4.535681 5.169945 5.189790 5.196804 1.410511 5.981141 5.945397 2.789763 2.415843 2.416071 5.085793 0.000000 6.329108 4.023794 4.320035 4.989809 4.700215 2.429595 6.338838 6.326293 2.416004 1.394795 2.789785 4.921346 1.394732 0.000000 5.801856 4.023890 4.979270 4.347856 4.700386 2.429466 4.920019 5.072729 2.415978 2.789656 1.394834 4.403053 1.394960 2.415929 0.000000 2.707316 3.770867 4.786878 4.478693 2.445435 6.107593 2.763144 2.398572 3.696306 4.259144 3.881517 1.377149 5.042243 4.901072 4.576742 0.000000 4.386061 3.255612 4.607995 3.114030 2.442097 6.761068 1.350013 2.337109 3.684351 4.854811 3.504838 1.373461 5.566201 5.680874 4.581230 2.368134 0.000000 1.712561 4.895091 6.047724 5.359151 3.688131 6.361574 2.336856 1.349730 4.634009 5.256293 4.433670 2.356699 5.490918 5.653848 4.898498 1.380484 2.675896 0.000000 5.207862 2.361212 2.706643 3.481476 1.028586 6.827078 4.453438 4.722428 3.207783 3.619445 4.191985 2.088467 5.520333 4.815807 5.259673 2.612209 3.302138 3.970023 0.000000 6.680946 2.891401 2.592406 4.201241 3.573661 4.567985 6.388004 6.558748 2.167807 1.086274 3.408920 4.374271 3.391367 2.140385 3.875713 4.615933 5.379340 5.769894 3.426061 0.000000 5.777608 2.894467 4.205861 2.631387 3.584415 4.566040 3.512646 4.194533 2.169295 3.409675 1.085976 3.253572 3.390239 3.875487 2.138494 3.991966 2.972889 4.379646 4.452941 4.322623 0.000000 6.880083 4.873113 4.928378 5.941861 5.481683 2.670423 7.306344 7.191134 3.396399 2.147452 3.876740 5.781010 2.161999 1.087012 3.405603 5.627765 6.650285 6.399000 5.430870 2.448835 4.962488 0.000000 5.996669 4.873287 5.935164 4.960233 5.483034 2.670239 4.989485 5.122390 3.396407 3.876656 2.147463 4.981247 2.162304 3.405648 1.087057 5.119640 4.909462 5.172256 6.122964 4.962757 2.446085 4.311652 0.000000 2.895251 4.011740 4.750815 4.997843 2.689902 6.073746 3.848175 3.378730 3.855639 4.068715 4.303713 2.150569 5.055061 4.679519 4.885215 1.085155 3.363728 2.154122 2.446352 4.234422 4.646051 5.231224 5.559088 0.000000 5.463391 3.135721 4.463324 2.543506 2.716924 7.248643 2.050165 3.282837 3.878011 5.177053 3.709863 2.164217 6.001052 6.106361 4.924387 3.373222 1.082787 3.755800 3.683868 5.675091 2.991231 7.114234 5.230118 4.295445 0.000000 7.195631 6.511615 6.931129 7.261249 7.092055 1.011308 7.821889 7.556036 4.787324 4.022872 4.518140 6.968761 2.107189 2.635379 3.342824 6.663495 7.537643 6.984319 7.246247 4.709755 5.452466 2.444387 3.677363 6.478230 8.058047 0.000000 6.865744 6.511293 7.244229 6.955272 7.091774 1.011324 7.042668 6.836138 4.786980 4.517902 4.022437 6.712385 2.107119 3.342812 2.634875 6.493854 6.973660 6.557430 7.466212 5.453965 4.706882 3.677524 2.443743 6.587082 7.448261 1.751102 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4145547 0.2855435 0.2041642</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                            delimiter="|"
                            dictRef="x:label"
                            size="214">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   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  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="214">0.74383 1.22402 0.97464 1.00954 1.09735 0.90190 1.80121 1.78850 1.79886 0.22722 0.22786 0.22704 0.90643 0.74898 0.88047 0.91666 0.62847 0.83763 0.74091 1.22757 0.97513 1.00615 1.14892 0.41049 1.79784 1.80089 1.80008 0.20869 0.20792 0.20730 0.72427 0.76143 0.75421 0.42452 0.42577 0.26151 1.13256 0.85902 0.95985 1.02052 1.11858 1.15143 1.13077 0.38603 0.39606 0.39178 1.13256 0.85902 0.96024 1.02007 1.21783 1.20478 0.97744 0.43369 0.43527 0.28084 1.15927 0.83090 0.81581 0.86395 0.98748 1.12402 0.97337 0.28387 0.39766 0.23654 1.15904 0.83141 0.81139 0.76182 1.11818 0.99696 1.03610 0.42131 0.26615 0.29233 1.16008 0.82991 0.92051 0.79420 0.87642 0.84632 1.10338 0.22079 0.00346 0.27004 1.15998 0.83000 0.91055 0.77529 0.94298 0.98131 0.92862 0.26846 0.15850 0.05773 1.17416 0.81390 0.73730 0.53622 0.89252 0.85967 0.93931 0.18949 -0.02170 0.07157 1.17436 0.81402 0.75387 0.53410 0.81216 0.90342 0.90958 0.11949 0.04392 0.17854 1.17437 0.81399 0.75661 0.52352 0.83347 0.88993 0.90208 0.18100 -0.03360 0.13412 1.17435 0.81402 0.77165 0.26349 0.81079 0.85423 0.93513 0.12496 -0.13545 -0.10888 1.17444 0.81405 0.77497 0.29044 0.82047 0.82502 0.92325 0.03708 -0.03243 -0.17315 1.17427 0.81412 0.74644 0.52757 0.86341 0.89551 0.89955 0.23301 0.13028 0.11310 1.17427 0.81411 0.74616 0.53509 0.84839 0.90682 0.90383 0.16049 0.17660 0.14276 1.17428 0.81404 0.75536 0.48673 0.83961 0.88195 0.94324 0.13725 0.02291 0.20998 1.17431 0.81400 0.76856 0.52095 0.79714 0.91524 0.92502 0.16319 0.16605 0.18163 1.17433 0.81403 0.76869 0.54561 0.85887 0.85765 0.88548 0.21176 0.06383 0.05684 0.48267 0.18251 0.51397 0.20987 0.51391 0.20537 0.51713 0.24281 0.51653 0.23858 0.51172 0.21898 0.50927 0.16358 0.49621 0.19047 0.49570 0.18800</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">4.7213 5.5650 3.9728</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">8.3092</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-122.7974 -127.0744 -114.1103</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">27.1639 -7.8356 -3.3048</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-1.4700 -5.7471 7.2171 27.1639 -7.8356 -3.3048</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">134.1140 98.9480 -10.6690 50.3705 32.6803 32.2111 32.8112 9.0025 -19.5626 -4.8268</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3729.2356 -2592.8959 -758.2453 458.2367 56.1603 450.0736 -80.7057 39.6942 -91.7382 -915.7954 -756.9170 -549.9940 34.2344 -23.0969 111.8040</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="Cl"
                                 id="a1"
                                 x3="-5.971296"
                                 y3="0.055721"
                                 z3="1.513701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="0.548459"
                                 y3="-1.792014"
                                 z3="0.297566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.14736"
                                 y3="-2.778898"
                                 z3="1.441974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.05728"
                                 y3="-2.333425"
                                 z3="-1.107772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.84693"
                                 y3="-0.95456"
                                 z3="1.323166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="4.480373"
                                 y3="2.624981"
                                 z3="-0.920518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-3.021357"
                                 y3="0.97974"
                                 z3="-1.017158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-4.259413"
                                 y3="0.893347"
                                 z3="-0.396161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.740748"
                                 y3="-0.420958"
                                 z3="-0.068247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.582058"
                                 y3="0.034042"
                                 z3="0.9652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.791175"
                                 y3="0.089458"
                                 z3="-1.379797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.991029"
                                 y3="-0.413004"
                                 z3="0.739577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.576121"
                                 y3="1.614126"
                                 z3="-0.639886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.499845"
                                 y3="1.05499"
                                 z3="0.675497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.712908"
                                 y3="1.108922"
                                 z3="-1.662592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.263761"
                                 y3="-0.528919"
                                 z3="1.355056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.943756"
                                 y3="0.360581"
                                 z3="-0.467518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.328202"
                                 y3="0.157941"
                                 z3="0.738661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.972414"
                                 y3="-1.571669"
                                 z3="2.141748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.530373"
                                 y3="-0.409124"
                                 z3="1.964468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.142591"
                                 y3="-0.320829"
                                 z3="-2.161272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.165471"
                                 y3="1.424688"
                                 z3="1.463309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.772363"
                                 y3="1.517677"
                                 z3="-2.677243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.416382"
                                 y3="-1.110735"
                                 z3="2.267921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.013108"
                                 y3="0.497282"
                                 z3="-1.024033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.099789"
                                 y3="2.988702"
                                 z3="-0.201304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.540693"
                                 y3="3.030237"
                                 z3="-1.850841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 9 Cl 1 N 4 O 2 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">275.6505999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H9ClN4O2S/c11-10-5-8(6-13-14-10)15-18(16,17)9-3-1-7(12)2-4-9/h1-6,15H,12H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,10,11,16,17,13,12,9,18,1,6,7,8,5,3,4,2/E:(1,2)(3,4)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.2,14.2,16.1,17.1/rA:27ClSO1O1NNN2N2C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s2;s2;s2;;;s7;s2;s9;s9;s5;s6;s10s13;s11s13;s12;s7s12;s1s8s16;s5;s10;s11;s14;s15;s16;s17;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 6.884789 0.000000 7.662602 1.625512 0.000000 6.896066 1.623275 2.854962 0.000000 5.226481 1.923615 2.705460 2.904183 0.000000 11.034668 6.037676 6.774382 6.723924 6.799073 0.000000 3.995146 4.706879 6.128042 4.446463 3.734538 7.680633 0.000000 2.698098 5.550500 6.789500 5.345687 4.244513 8.925098 1.387762 0.000000 7.887040 1.853420 2.862299 2.823304 2.986107 4.184455 5.053715 6.151167 0.000000 8.570950 2.813493 3.193478 4.107094 3.586563 3.724580 6.018501 7.028331 1.408134 0.000000 8.284287 2.810307 4.074844 3.059599 3.918619 3.724460 4.907604 6.182506 1.408272 2.475394 0.000000 4.081849 2.923362 3.992531 3.292431 1.393852 7.339231 2.467272 2.853422 3.818219 4.600422 4.364548 0.000000 9.910586 4.652670 5.434305 5.385506 5.478604 1.385011 6.638637 7.872389 2.799452 2.461935 2.461323 6.083201 0.000000 9.560525 4.118124 4.562934 5.226331 4.832413 2.444089 6.737717 7.834581 2.413711 1.403066 2.841837 5.684084 1.431322 0.000000 9.306636 4.116126 5.215785 4.453260 5.083814 2.443980 5.771922 7.089681 2.414035 2.842143 1.403166 5.496699 1.430487 2.467557 0.000000 2.774477 4.152916 4.952569 4.427560 2.454233 8.665848 2.821739 2.465953 5.204089 5.885789 5.780500 1.418484 7.440189 6.979751 6.892698 0.000000 4.498804 3.380852 4.801821 3.350581 2.477736 6.826577 1.358928 2.377224 3.787584 4.758393 3.854279 1.434485 5.663049 5.605487 4.865464 2.419793 0.000000 1.819586 5.270551 6.253115 5.277973 3.701157 9.296782 2.337968 1.354022 6.149664 6.915082 6.476057 2.405900 8.154703 7.879530 7.499841 1.408813 2.679834 0.000000 5.294494 2.400544 2.537819 3.460798 1.032785 7.531416 4.548247 4.829249 3.683675 4.073923 4.774729 2.084746 6.210954 5.389836 5.936343 2.637514 3.389007 4.027594 0.000000 8.526292 2.935802 2.793126 4.453936 3.480653 4.618597 6.452965 7.305491 2.180729 1.094351 3.461084 4.684384 3.459738 2.178291 3.936159 5.827325 5.150227 6.990294 3.694923 0.000000 8.015896 2.926306 4.361824 2.569065 4.062157 4.621478 4.509871 5.811323 2.179122 3.460177 1.095308 4.271182 3.461320 3.936595 2.181460 5.641258 3.585897 6.210346 4.955182 4.353788 0.000000 10.228913 4.978846 5.174900 6.210113 5.550192 2.687470 7.615852 8.643993 3.410478 2.165457 3.937433 6.465554 2.192408 1.095620 3.461344 7.682563 6.494850 8.618134 5.986343 2.507503 5.032120 0.000000 9.805759 4.974867 6.170019 5.030021 5.934182 2.688774 6.050823 7.418827 3.410190 3.937611 2.164696 6.171880 2.192294 3.461817 1.095506 7.542067 5.335123 7.995956 6.840328 5.031561 2.510476 4.369619 0.000000 2.908101 4.479554 4.928762 4.916690 2.742086 9.299487 3.913806 3.438659 5.703460 6.244108 6.470313 2.203247 8.048311 7.420268 7.612097 1.093219 3.437445 2.186228 2.490253 5.995686 6.405149 8.034941 8.346483 0.000000 5.587370 3.070178 4.634886 2.988900 2.764925 5.892041 2.065401 3.330103 3.056209 4.134835 2.856027 2.212526 4.738769 4.854501 3.829498 3.431995 1.092933 3.769893 3.782114 4.723237 2.570925 5.819333 4.254891 4.381599 0.000000 11.580697 6.619571 7.182428 7.466062 7.296355 1.016483 8.405627 9.592869 4.788178 4.053358 4.554272 7.920641 2.098423 2.658542 3.371369 9.205698 7.522594 9.888566 7.947234 4.778880 5.518504 2.467798 3.702850 9.768707 6.652185 0.000000 11.431089 6.618738 7.490220 7.103688 7.414811 1.016549 7.879351 9.171928 4.788328 4.554506 4.053383 7.824933 2.098138 3.371551 2.658512 9.157230 7.147638 9.675376 8.216609 5.516083 4.782584 3.701645 2.469366 9.870507 6.159884 1.742207 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6488085 0.1561572 0.1403878</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= 205 205 205 205 205 MxSgAt= 27 MxSgA2= 27.</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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= 9045 NPrTT= 45553 LenC2= 7637 LenP2D= 24227.</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= 214 RedAO= T EigKep= 6.24D-04 NBF= 214</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214</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= 201 201 201 201 201 MxSgAt= 27 MxSgA2= 27.</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">-1612.08524121001</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1611.99838102210</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.086860187910</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1612.43622300601</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.437841983919</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1612.49452335432</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.058300348308</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1612.61621350385</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.121690149531</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1612.63262246718</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.016408963330</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1612.63455600838</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001933541201</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1612.63492227957</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000366271188</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1612.63496167064</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000039391070</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1612.63496362017</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001949527</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1612.63492648588</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000037134285</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1612.63492670862</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000222732</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1612.63492670944</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000825</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1612.63492704694</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000337497</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1612.63492708027</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000033328</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1612.63492708230</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1612.63492708250</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000195</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1612.63492708245</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000049</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1612.63492708250</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000056</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">-1612.63492708</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.608929131181e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.959550455950e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.157432946606e+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=269754583.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      158988 IEndB=      158988 NGot=  4160749568 MDV=  3895964066</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  3895964066 LenY=  3895917829</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=  23005 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.85751264e+00 2.18945013e+00 1.56300541e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="27">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="27">17 16 8 8 7 7 7 7 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">-0.009447407 0.036517911 0.024205829</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012002639 0.088240514 0.023149709</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.080007875 -0.095179495 0.109976611</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.042191788 -0.052219507 -0.149648917</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.053845263 0.023784865 0.020911836</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009751586 -0.018942370 0.001828756</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007231581 0.005405873 -0.013030602</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010450401 0.011130418 -0.011906833</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015586986 0.034711290 -0.004684969</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004972858 0.001116202 0.011951957</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003689814 0.005695908 -0.011199410</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.028009049 -0.037836877 0.028554547</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021416358 0.042519637 -0.004299547</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002442337 -0.011774853 0.015794529</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011738803 -0.006351574 -0.013929998</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005396982 0.007581342 0.027649283</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009703895 -0.009625999 -0.031659766</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002485310 -0.017248885 -0.023025966</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004182857 -0.004066146 -0.001635830</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000809734 -0.006387750 0.003090298</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002886491 -0.004680083 -0.004099752</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003780038 0.002189591 0.003622799</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000499558 0.003444961 -0.004182678</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002625899 0.001364945 0.005768846</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003020376 -0.006364915 -0.002444349</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002854650 0.003159263 0.001512571</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000818535 0.003815735 -0.002268951</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.149648917</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.031626686</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">-1612.71138216714</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1612.71172345142</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000341284273</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1612.71168270774</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000040743675</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1612.71172898928</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000046281536</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1612.71173025955</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001270272</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1612.71182109737</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000090837822</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1612.71182117010</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000072725</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1612.71182103996</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000130141</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1612.71182137067</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000330717</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1612.71182141118</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000040508</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1612.71182141496</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003782</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1612.71182141532</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000351</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1612.71182141541</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000096</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1612.71182141547</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000054</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">-1612.71182142</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.606900981853e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.738428288538e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.048668255843e+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=269754583.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      158988 IEndB=      158988 NGot=  4160749568 MDV=  3895964066</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  3895964066 LenY=  3895917829</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=  23005 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="214">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="214">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="214">-100.711027 -88.326258 -18.792862 -18.789479 -14.063168 -14.050908 -14.050403 -14.042250 -10.007111 -9.999395 -9.998522 -9.973799 -9.959213 -9.955506 -9.954557 -9.953230 -9.944628 -9.943806 -9.189934 -7.917093 -7.015955 -7.002087 -7.001282 -5.936967 -5.935333 -5.934239 -1.001278 -0.950055 -0.908219 -0.885831 -0.876902 -0.815121 -0.811818 -0.753194 -0.735457 -0.724511 -0.722777 -0.656481 -0.627774 -0.604037 -0.595065 -0.571582 -0.524412 -0.516214 -0.510569 -0.509542 -0.479525 -0.465505 -0.453259 -0.440915 -0.434477 -0.421181 -0.412666 -0.410549 -0.404728 -0.391517 -0.390266 -0.383531 -0.348430 -0.341428 -0.322083 -0.313162 -0.292019 -0.278234 -0.272807 -0.271221 -0.265561 -0.265459 -0.262554 -0.252824 -0.233468 -0.219271 -0.201611 -0.127723 -0.092061 -0.091639 -0.078070 -0.065408 -0.038695 -0.023743 -0.009889 -0.006465 0.026888 0.047845 0.056590 0.065293 0.070617 0.077465 0.096283 0.111070 0.123786 0.129180 0.137872 0.141450 0.153024 0.167074 0.187083 0.189874 0.207887 0.234782 0.242053 0.245523 0.254475 0.258333 0.263541 0.272328 0.286392 0.300088 0.301374 0.312465 0.317342 0.323743 0.327171 0.340292 0.345375 0.350939 0.355887 0.357866 0.363865 0.367161 0.378082 0.387713 0.397423 0.400577 0.405325 0.419472 0.424825 0.436795 0.437503 0.450788 0.457943 0.480066 0.488389 0.499004 0.515822 0.533650 0.543275 0.549367 0.556380 0.581845 0.586282 0.592492 0.596364 0.611610 0.618550 0.621985 0.636528 0.648412 0.653276 0.659802 0.688019 0.695940 0.714793 0.725424 0.733785 0.746764 0.765040 0.776580 0.784139 0.820258 0.833789 0.846542 0.867814 0.882207 0.886858 0.889091 0.920062 0.933580 0.953458 0.965038 0.979147 0.997929 1.015684 1.066228 1.084579 1.103988 1.159549 1.176172 1.246878 1.288993 1.313317 1.325764 1.363597 1.401219 1.417092 1.449644 1.473489 1.557188 5.038840 5.073018 5.116787 5.868072 5.891455 5.902097 7.364145 8.788103 22.236781 22.257523 22.482144 22.495919 22.532957 22.581255 22.586391 22.666396 22.668787 22.733777 31.440098 31.451080 31.476519 31.511219 41.416619 41.421379 191.607523 217.686906</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">PT5945.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-14T05:20:10.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <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="27">Cl S O O N N N N 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="27">0.059380 1.116415 -0.546598 -0.521736 -0.672871 -0.694678 -0.025111 -0.013419 -0.192448 -0.243447 -0.175471 0.495685 0.545871 -0.397257 -0.408517 -0.265344 -0.426093 -0.237075 0.334819 0.276162 0.280716 0.240057 0.244890 0.269297 0.327151 0.313320 0.316301</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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                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="214">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="214">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   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  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="214">0.74385 1.22399 0.97484 1.01014 1.09510 0.91398 1.78549 1.80257 1.79908 0.22860 0.22754 0.22761 0.70408 0.91864 0.87639 0.62547 0.96659 0.88715 0.74106 1.22734 0.97822 1.00463 1.14672 0.59112 1.79684 1.79724 1.79618 0.20969 0.20910 0.20817 0.69162 0.70189 0.70034 0.49306 0.47130 0.29316 1.13288 0.85887 0.98186 1.01410 1.17027 1.08801 0.99961 0.46837 0.41613 0.39153 1.13288 0.85885 0.98406 1.01506 1.16349 1.18884 0.90358 0.45829 0.46871 0.32026 1.15952 0.83070 0.83549 0.88277 0.97657 1.07359 0.93938 0.25818 0.39322 0.26912 1.15903 0.83140 0.81283 0.75965 1.07939 1.07358 1.00307 0.35957 0.35232 0.25003 1.16013 0.82988 0.92248 0.80486 0.84611 0.91606 1.04117 -0.03352 0.27771 0.28330 1.16006 0.82994 0.91479 0.79905 0.98534 0.92689 0.91439 0.14179 0.24248 0.10923 1.17437 0.81399 0.74466 0.57466 0.84086 0.82279 0.93589 0.12030 0.08089 -0.03559 1.17440 0.81406 0.75732 0.53449 0.82828 0.84237 0.93932 0.07222 0.09355 0.15176 1.17439 0.81405 0.75623 0.54037 0.85594 0.84071 0.91626 0.15466 0.08463 0.08354 1.17443 0.81415 0.77607 0.27263 0.86625 0.80829 0.89168 -0.14144 0.10509 -0.03647 1.17447 0.81412 0.77436 0.30548 0.81182 0.80122 0.93460 0.03229 0.04561 -0.21281 1.17432 0.81417 0.74689 0.54193 0.87286 0.86175 0.89745 0.21270 0.18171 0.07993 1.17431 0.81416 0.74608 0.54738 0.85439 0.86342 0.91573 0.15142 0.19380 0.13507 1.17433 0.81414 0.75311 0.50937 0.87924 0.84589 0.90645 -0.01879 0.18946 0.21315 1.17437 0.81410 0.76873 0.49522 0.92047 0.80149 0.88001 0.12474 0.19861 0.18024 1.17449 0.81406 0.76594 0.57016 0.81790 0.84806 0.85823 0.04481 0.19726 0.09255 0.48480 0.18607 0.50815 0.21491 0.50601 0.19851 0.51268 0.25028 0.51247 0.24754 0.50737 0.22316 0.51300 0.22212 0.49278 0.18622 0.49255 0.18491</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="27">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="27">Cl S O O N N N N 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="27">-0.011116 0.942318 -0.521635 -0.494015 -0.618556 -0.680858 -0.048194 -0.023950 -0.072824 -0.207769 -0.220778 0.469324 0.518843 -0.383711 -0.395767 -0.266350 -0.357977 -0.183454 0.329131 0.276944 0.295484 0.237043 0.239982 0.269473 0.264883 0.320996 0.322534</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">3.68142319e+00 1.65730815e+00 7.02146046e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">9.3572 4.2125 1.7847</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">10.4158</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-119.1840 -125.1012 -111.7831</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">32.7982 -14.4989 -4.9642</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-0.4946 -6.4118 6.9064 32.7982 -14.4989 -4.9642</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">431.1071 106.2508 -62.5009 105.6052 71.6619 -3.9914 80.3166 25.9367 -30.7946 -11.7202</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7618.3733 -1459.4215 -882.2571 404.5937 446.3268 -39.4161 185.2155 460.8487 151.0244 -1242.6306 -1326.5027 -383.5409 22.2814 70.5106 21.9930</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">-1612.7118214</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.107E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">9.434E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-0.3677046,-4.7670031,5.1347077,24.38466,-10.7795892,-3.6907866</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C10H9Cl1N4O2S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">3.6814232 1.6573082 0.702146</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-5.97129585"
                        y3="0.05572126"
                        z3="1.51370061">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000086687 -0.000010097 -0.000035586</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000447735 0.000163916 0.000137609</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000022174 -0.000003507 -0.000035996</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000133258 -0.000038739 -0.000185208</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000042011 -0.000023736 -0.000117707</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000031540 -0.000037804 0.000011123</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000041236 -0.000013916 0.000017364</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000066863 0.000072694 -0.000083969</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000211983 -0.000292508 0.000083213</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000083078 0.000097354 -0.000036140</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000050382 0.000074987 -0.000046922</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000246142 0.000048702 0.000054139</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000055860 0.000068828 -0.000040819</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000031289 -0.000037008 0.000055237</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000034305 -0.000029474 0.000004261</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000078155 -0.000008323 -0.000076120</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000006790 -0.000002696 -0.000065903</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000176000 -0.000015542 0.000165828</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000061728 -0.000016904 0.000203319</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000000707 -0.000008303 0.000010822</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000003902 -0.000006412 -0.000004362</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000005521 0.000005782 -0.000000467</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000006410 0.000002231 -0.000009733</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000006314 -0.000028822 0.000016104</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000035874 0.000023730 -0.000008825</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000003991 0.000007263 -0.000003857</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000004609 0.000008303 -0.000007404</array>
                     </property>
                  </atom>
                  <atom elementType="S"
                        id="a2"
                        x3="0.548459"
                        y3="-1.79201443"
                        z3="0.29756613"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.14735995"
                        y3="-2.77889794"
                        z3="1.44197378"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.05727965"
                        y3="-2.33342531"
                        z3="-1.10777212"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.84692975"
                        y3="-0.9545605"
                        z3="1.3231662"/>
                  <atom elementType="N"
                        id="a6"
                        x3="4.48037337"
                        y3="2.62498075"
                        z3="-0.92051784"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-3.02135742"
                        y3="0.9797404"
                        z3="-1.01715817"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-4.25941274"
                        y3="0.89334701"
                        z3="-0.39616115"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.74074756"
                        y3="-0.4209585"
                        z3="-0.06824709"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.58205834"
                        y3="0.03404214"
                        z3="0.96519982"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.79117452"
                        y3="0.08945812"
                        z3="-1.37979663"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.99102902"
                        y3="-0.41300385"
                        z3="0.73957711"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.5761208"
                        y3="1.61412553"
                        z3="-0.63988597"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.4998449"
                        y3="1.05498954"
                        z3="0.67549701"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.71290848"
                        y3="1.10892224"
                        z3="-1.66259177"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.26376051"
                        y3="-0.52891887"
                        z3="1.3550556"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.94375631"
                        y3="0.36058145"
                        z3="-0.46751801"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.32820157"
                        y3="0.1579414"
                        z3="0.73866088"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.9724141"
                        y3="-1.57166923"
                        z3="2.14174778"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.53037335"
                        y3="-0.40912421"
                        z3="1.964468"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.14259052"
                        y3="-0.32082853"
                        z3="-2.16127218"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.16547103"
                        y3="1.42468849"
                        z3="1.46330937"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.77236348"
                        y3="1.5176767"
                        z3="-2.67724323"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.41638235"
                        y3="-1.11073549"
                        z3="2.26792071"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.01310787"
                        y3="0.49728224"
                        z3="-1.02403339"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.09978887"
                        y3="2.98870217"
                        z3="-0.20130431"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.54069296"
                        y3="3.03023739"
                        z3="-1.85084113"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">275.6505999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H9ClN4O2S/c11-10-5-8(6-13-14-10)15-18(16,17)9-3-1-7(12)2-4-9/h1-6,15H,12H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,10,11,16,17,13,12,9,18,1,6,7,8,5,3,4,2/E:(1,2)(3,4)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.2,14.2,16.1,17.1/rA:27ClSO1O1NNN2N2C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s2;s2;s2;;;s7;s2;s9;s9;s5;s6;s10s13;s11s13;s12;s7s12;s1s8s16;s5;s10;s11;s14;s15;s16;s17;s6;s6;/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-KIMIK2107</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000005321</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Apr-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">75</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C10H9ClN4O2S)]</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="Cl"
                        id="a1"
                        x3="-5.9713"
                        y3="0.05572"
                        z3="1.5137"/>
                  <atom elementType="S"
                        id="a2"
                        x3="0.54846"
                        y3="-1.79201"
                        z3="0.29757"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.14736"
                        y3="-2.7789"
                        z3="1.44197"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.05728"
                        y3="-2.33343"
                        z3="-1.10777"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.84693"
                        y3="-0.95456"
                        z3="1.32317"/>
                  <atom elementType="N"
                        id="a6"
                        x3="4.48037"
                        y3="2.62498"
                        z3="-0.92052"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-3.02136"
                        y3="0.97974"
                        z3="-1.01716"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-4.25941"
                        y3="0.89335"
                        z3="-0.39616"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.74075"
                        y3="-0.42096"
                        z3="-0.06825"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.58206"
                        y3="0.03404"
                        z3="0.9652"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.79118"
                        y3="0.08946"
                        z3="-1.3798"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.99103"
                        y3="-0.4130"
                        z3="0.73958"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.57612"
                        y3="1.61413"
                        z3="-0.63989"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.49985"
                        y3="1.05499"
                        z3="0.6755"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.71291"
                        y3="1.10892"
                        z3="-1.66259"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.26376"
                        y3="-0.52892"
                        z3="1.35506"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.94376"
                        y3="0.36058"
                        z3="-0.46752"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.3282"
                        y3="0.15794"
                        z3="0.73866"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.97241"
                        y3="-1.57167"
                        z3="2.14175"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.53037"
                        y3="-0.40912"
                        z3="1.96447"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.14259"
                        y3="-0.32083"
                        z3="-2.16127"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.16547"
                        y3="1.42469"
                        z3="1.46331"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.77236"
                        y3="1.51768"
                        z3="-2.67724"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.41638"
                        y3="-1.11074"
                        z3="2.26792"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.01311"
                        y3="0.49728"
                        z3="-1.02403"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.09979"
                        y3="2.9887"
                        z3="-0.2013"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.54069"
                        y3="3.03024"
                        z3="-1.85084"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
               </bondArray>
               <formula concise="C 10 H 9 Cl 1 N 4 O 2 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">275.6505999999998</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/C10H9ClN4O2S/c11-10-5-8(6-13-14-10)15-18(16,17)9-3-1-7(12)2-4-9/h1-6,15H,12H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,10,11,16,17,13,12,9,18,1,6,7,8,5,3,4,2/E:(1,2)(3,4)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.2,14.2,16.1,17.1/rA:27ClSO1O1NNN2N2C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s2;s2;s2;;;s7;s2;s9;s9;s5;s6;s10s13;s11s13;s12;s7s12;s1s8s16;s5;s10;s11;s14;s15;s16;s17;s6;s6;/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-309.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=000005321-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000005321</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">35 32 16 16 14 14 14 14 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="27">34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 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 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="27">3 0 0 0 2 2 2 2 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="27">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">0.000440 0.000105 0.114562 0.033063</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-7.747841e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1470.1472133601</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">214</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">492</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">214</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">73</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">73</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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="Cl"
                                 id="a1"
                                 x3="-5.971296"
                                 y3="0.055721"
                                 z3="1.513701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="0.548459"
                                 y3="-1.792014"
                                 z3="0.297566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.14736"
                                 y3="-2.778898"
                                 z3="1.441974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.05728"
                                 y3="-2.333425"
                                 z3="-1.107772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.84693"
                                 y3="-0.95456"
                                 z3="1.323166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="4.480373"
                                 y3="2.624981"
                                 z3="-0.920518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-3.021357"
                                 y3="0.97974"
                                 z3="-1.017158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-4.259413"
                                 y3="0.893347"
                                 z3="-0.396161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.740748"
                                 y3="-0.420958"
                                 z3="-0.068247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.582058"
                                 y3="0.034042"
                                 z3="0.9652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.791175"
                                 y3="0.089458"
                                 z3="-1.379797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.991029"
                                 y3="-0.413004"
                                 z3="0.739577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.576121"
                                 y3="1.614126"
                                 z3="-0.639886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.499845"
                                 y3="1.05499"
                                 z3="0.675497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.712908"
                                 y3="1.108922"
                                 z3="-1.662592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.263761"
                                 y3="-0.528919"
                                 z3="1.355056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.943756"
                                 y3="0.360581"
                                 z3="-0.467518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.328202"
                                 y3="0.157941"
                                 z3="0.738661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.972414"
                                 y3="-1.571669"
                                 z3="2.141748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.530373"
                                 y3="-0.409124"
                                 z3="1.964468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.142591"
                                 y3="-0.320829"
                                 z3="-2.161272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.165471"
                                 y3="1.424688"
                                 z3="1.463309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.772363"
                                 y3="1.517677"
                                 z3="-2.677243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.416382"
                                 y3="-1.110735"
                                 z3="2.267921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.013108"
                                 y3="0.497282"
                                 z3="-1.024033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.099789"
                                 y3="2.988702"
                                 z3="-0.201304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.540693"
                                 y3="3.030237"
                                 z3="-1.850841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 9 Cl 1 N 4 O 2 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">275.6505999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H9ClN4O2S/c11-10-5-8(6-13-14-10)15-18(16,17)9-3-1-7(12)2-4-9/h1-6,15H,12H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,10,11,16,17,13,12,9,18,1,6,7,8,5,3,4,2/E:(1,2)(3,4)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.2,14.2,16.1,17.1/rA:27ClSO1O1NNN2N2C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s2;s2;s2;;;s7;s2;s9;s9;s5;s6;s10s13;s11s13;s12;s7s12;s1s8s16;s5;s10;s11;s14;s15;s16;s17;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 6.884789 0.000000 7.662602 1.625513 0.000000 6.896066 1.623275 2.854962 0.000000 5.226480 1.923615 2.705461 2.904182 0.000000 11.034668 6.037675 6.774382 6.723924 6.799073 0.000000 3.995147 4.706879 6.128041 4.446462 3.734537 7.680632 0.000000 2.698098 5.550500 6.789501 5.345687 4.244512 8.925098 1.387762 0.000000 7.887040 1.853420 2.862299 2.823304 2.986108 4.184454 5.053715 6.151167 0.000000 8.570950 2.813493 3.193478 4.107094 3.586563 3.724580 6.018500 7.028331 1.408134 0.000000 8.284288 2.810307 4.074844 3.059599 3.918620 3.724460 4.907604 6.182507 1.408272 2.475394 0.000000 4.081850 2.923361 3.992531 3.292431 1.393851 7.339231 2.467272 2.853422 3.818220 4.600422 4.364548 0.000000 9.910587 4.652671 5.434306 5.385506 5.478604 1.385010 6.638637 7.872390 2.799452 2.461936 2.461323 6.083201 0.000000 9.560525 4.118124 4.562934 5.226332 4.832413 2.444089 6.737716 7.834581 2.413711 1.403067 2.841837 5.684084 1.431322 0.000000 9.306636 4.116125 5.215785 4.453259 5.083813 2.443981 5.771921 7.089681 2.414035 2.842143 1.403165 5.496699 1.430488 2.467557 0.000000 2.774476 4.152916 4.952570 4.427560 2.454233 8.665849 2.821739 2.465953 5.204090 5.885789 5.780501 1.418484 7.440190 6.979752 6.892699 0.000000 4.498805 3.380851 4.801821 3.350580 2.477735 6.826577 1.358928 2.377225 3.787584 4.758393 3.854279 1.434485 5.663049 5.605487 4.865464 2.419793 0.000000 1.819586 5.270551 6.253115 5.277973 3.701156 9.296782 2.337969 1.354022 6.149665 6.915082 6.476058 2.405900 8.154703 7.879531 7.499841 1.408813 2.679835 0.000000 5.294494 2.400544 2.537819 3.460798 1.032786 7.531416 4.548246 4.829249 3.683675 4.073922 4.774730 2.084746 6.210954 5.389836 5.936343 2.637515 3.389006 4.027594 0.000000 8.526292 2.935801 2.793126 4.453935 3.480653 4.618597 6.452964 7.305491 2.180729 1.094351 3.461085 4.684384 3.459738 2.178291 3.936159 5.827326 5.150226 6.990294 3.694923 0.000000 8.015897 2.926305 4.361824 2.569065 4.062157 4.621478 4.509871 5.811324 2.179122 3.460177 1.095308 4.271182 3.461320 3.936595 2.181459 5.641259 3.585897 6.210347 4.955182 4.353787 0.000000 10.228913 4.978846 5.174899 6.210112 5.550191 2.687471 7.615851 8.643993 3.410477 2.165457 3.937432 6.465554 2.192407 1.095620 3.461344 7.682564 6.494850 8.618135 5.986343 2.507503 5.032119 0.000000 9.805758 4.974866 6.170019 5.030020 5.934181 2.688774 6.050822 7.418827 3.410190 3.937611 2.164695 6.171879 2.192294 3.461817 1.095505 7.542068 5.335123 7.995956 6.840328 5.031561 2.510475 4.369619 0.000000 2.908101 4.479554 4.928762 4.916690 2.742086 9.299487 3.913806 3.438659 5.703461 6.244108 6.470314 2.203246 8.048311 7.420268 7.612096 1.093218 3.437444 2.186227 2.490253 5.995685 6.405149 8.034940 8.346482 0.000000 5.587370 3.070178 4.634886 2.988900 2.764924 5.892041 2.065400 3.330103 3.056209 4.134835 2.856027 2.212526 4.738769 4.854502 3.829498 3.431995 1.092933 3.769893 3.782114 4.723237 2.570925 5.819333 4.254891 4.381599 0.000000 11.580697 6.619571 7.182428 7.466062 7.296355 1.016483 8.405627 9.592869 4.788177 4.053359 4.554271 7.920641 2.098423 2.658541 3.371370 9.205698 7.522594 9.888567 7.947234 4.778879 5.518504 2.467798 3.702850 9.768706 6.652185 0.000000 11.431089 6.618738 7.490220 7.103688 7.414810 1.016549 7.879351 9.171928 4.788328 4.554506 4.053383 7.824932 2.098138 3.371550 2.658512 9.157230 7.147638 9.675376 8.216608 5.516083 4.782584 3.701644 2.469366 9.870506 6.159885 1.742207 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C10H9ClN4O2S</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="Cl"
                                 id="a1"
                                 x3="-5.603002"
                                 y3="-0.499097"
                                 z3="-0.652875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="0.826953"
                                 y3="1.712713"
                                 z3="0.425959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.136983"
                                 y3="3.129792"
                                 z3="-0.307567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.410354"
                                 y3="1.599996"
                                 z3="1.990811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.632658"
                                 y3="1.116835"
                                 z3="-0.676201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="5.298776"
                                 y3="-2.206199"
                                 z3="-0.622112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-2.207298"
                                 y3="-1.844946"
                                 z3="0.965484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-3.532535"
                                 y3="-1.719671"
                                 z3="0.573134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.185332"
                                 y3="0.496626"
                                 z3="0.092634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.885823"
                                 y3="0.586046"
                                 z3="-1.125625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.495944"
                                 y3="-0.448937"
                                 z3="1.088959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.610995"
                                 y3="0.234735"
                                 z3="-0.220593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.270737"
                                 y3="-1.309297"
                                 z3="-0.383455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.929574"
                                 y3="-0.32146"
                                 z3="-1.361448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.542307"
                                 y3="-1.351943"
                                 z3="0.846938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.972143"
                                 y3="0.379909"
                                 z3="-0.592478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.295979"
                                 y3="-0.914073"
                                 z3="0.578626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.853362"
                                 y3="-0.63579"
                                 z3="-0.172283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.946668"
                                 y3="1.966894"
                                 z3="-1.171625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.631084"
                                 y3="1.354292"
                                 z3="-1.862178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.947897"
                                 y3="-0.457648"
                                 z3="2.037257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.489548"
                                 y3="-0.270649"
                                 z3="-2.301783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.803978"
                                 y3="-2.09316"
                                 z3="1.609996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.324872"
                                 y3="1.228427"
                                 z3="-1.184698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.278508"
                                 y3="-1.107229"
                                 z3="0.927832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.823972"
                                 y3="-2.182115"
                                 z3="-1.492069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.54724"
                                 y3="-2.912904"
                                 z3="0.06506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 9 Cl 1 N 4 O 2 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">275.6505999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H9ClN4O2S/c11-10-5-8(6-13-14-10)15-18(16,17)9-3-1-7(12)2-4-9/h1-6,15H,12H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,10,11,16,17,13,12,9,18,1,6,7,8,5,3,4,2/E:(1,2)(3,4)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.2,14.2,16.1,17.1/rA:27ClSO1O1NNN2N2C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s2;s2;s2;;;s7;s2;s9;s9;s5;s6;s10s13;s11s13;s12;s7s12;s1s8s16;s5;s10;s11;s14;s15;s16;s17;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6488086 0.1561572 0.1403878</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= 9045 NPrTT= 45553 LenC2= 7637 LenP2D= 24227.</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= 214 RedAO= T EigKep= 6.24D-04 NBF= 214</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214</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= 201 201 201 201 201 MxSgAt= 27 MxSgA2= 27.</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">-1612.12434053255</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1611.71289317406</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.411447358494</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1612.20296192989</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.490068755826</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1612.47931290342</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.276350973539</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1612.64899925257</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.169686349149</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1612.67159511362</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.022595861044</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1612.70365386551</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.032058751893</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1612.71128159600</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007627730491</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1612.71174060907</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000459013067</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1612.71189912953</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000158520464</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1612.71191530700</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016177464</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1612.71176599751</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000149309489</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1612.71176077997</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000005217532</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1612.71176678832</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006008344</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1612.71176661660</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000171719</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1612.71176690857</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000291969</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1612.71176693041</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000021838</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1612.71176693514</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004733</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1612.71176693551</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000372</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1612.71176693561</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000102</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1612.71176693559</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">-1612.71176694</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">21</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.606901363499e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.738429012267e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.048668668472e+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=269754931.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      159336 IEndB=      159336 NGot=  2818572288 MDV=  2553786438</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2553786438 LenY=  2553740201</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=  23005 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=    27.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     28 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=111111111111111111111111111</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= 2818571800 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=269603882.</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= 23005 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 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 0 Test12= 1.23D-14 1.19D-09 XBig12= 6.93D+02 1.27D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 81 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 1 Test12= 1.23D-14 1.19D-09 XBig12= 1.96D+02 2.36D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 2 Test12= 1.23D-14 1.19D-09 XBig12= 1.62D+00 1.90D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 3 Test12= 1.23D-14 1.19D-09 XBig12= 1.34D-03 5.59D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 4 Test12= 1.23D-14 1.19D-09 XBig12= 5.70D-07 8.42D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">16 vectors produced by pass 5 Test12= 1.23D-14 1.19D-09 XBig12= 9.09D-11 1.01D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.23D-14 1.19D-09 XBig12= 1.81D-14 1.68D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.84D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 418 with 84 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 196.20 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">288.934 -20.816 168.105 -6.245 -20.445 131.562</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">500.153 -33.932 400.115 -23.294 -84.397 328.249</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">PT1308.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-14T05:23:06.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="73">-100.71102 -88.32624 -18.79285 -18.78946 -14.06315 -14.05092 -14.05039 -14.04225 -10.00711 -9.99938 -9.99853 -9.97380 -9.95920 -9.95551 -9.95456 -9.95322 -9.94463 -9.94381 -9.18993 -7.91708 -7.01595 -7.00208 -7.00128 -5.93695 -5.93532 -5.93423 -1.00127 -0.95005 -0.90821 -0.88584 -0.87690 -0.81512 -0.81181 -0.75319 -0.73545 -0.72451 -0.72278 -0.65648 -0.62777 -0.60404 -0.59506 -0.57158 -0.52441 -0.51622 -0.51056 -0.50954 -0.47952 -0.46550 -0.45326 -0.44092 -0.43448 -0.42118 -0.41266 -0.41054 -0.40472 -0.39152 -0.39027 -0.38354 -0.34843 -0.34142 -0.32209 -0.31316 -0.29201 -0.27823 -0.27280 -0.27122 -0.26556 -0.26545 -0.26254 -0.25282 -0.23346 -0.21928 -0.20161</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="141">-0.12772 -0.09206 -0.09164 -0.07808 -0.06540 -0.03870 -0.02374 -0.00988 -0.00644 0.02688 0.04786 0.05659 0.06528 0.07061 0.07745 0.09630 0.11108 0.12378 0.12917 0.13787 0.14145 0.15302 0.16708 0.18708 0.18989 0.20788 0.23479 0.24204 0.24551 0.25449 0.25840 0.26358 0.27231 0.28641 0.30009 0.30138 0.31247 0.31736 0.32374 0.32719 0.34029 0.34541 0.35101 0.35589 0.35788 0.36387 0.36716 0.37805 0.38771 0.39745 0.40059 0.40532 0.41947 0.42484 0.43679 0.43751 0.45081 0.45792 0.48006 0.48840 0.49901 0.51586 0.53366 0.54328 0.54939 0.55637 0.58185 0.58629 0.59250 0.59639 0.61163 0.61860 0.62199 0.63654 0.64840 0.65328 0.65982 0.68804 0.69597 0.71480 0.72543 0.73380 0.74675 0.76504 0.77659 0.78414 0.82028 0.83378 0.84655 0.86780 0.88220 0.88686 0.88909 0.92006 0.93358 0.95346 0.96502 0.97917 0.99794 1.01572 1.06625 1.08456 1.10397 1.15953 1.17610 1.24689 1.28900 1.31331 1.32581 1.36361 1.40124 1.41711 1.44965 1.47351 1.55721 5.03884 5.07302 5.11682 5.86809 5.89146 5.90211 7.36417 8.78811 22.23678 22.25753 22.48215 22.49591 22.53295 22.58126 22.58639 22.66640 22.66879 22.73377 31.44010 31.45107 31.47654 31.51122 41.41663 41.42139 191.60754 217.68691</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="27">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="27">Cl S O O N N N N 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="27">-0.011116 0.942517 -0.521664 -0.494063 -0.618619 -0.680832 -0.048244 -0.023983 -0.072908 -0.207670 -0.220909 0.469421 0.518749 -0.383793 -0.395703 -0.266519 -0.357811 -0.183387 0.329108 0.276935 0.295533 0.237065 0.239993 0.269539 0.264824 0.320997 0.322543</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="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">Cl S O O N N N N C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">-0.011116 0.942517 -0.521664 -0.494063 -0.289511 -0.037292 -0.048244 -0.023983 -0.072908 0.069264 0.074624 0.469421 0.518749 -0.146728 -0.155711 0.003020 -0.092987 -0.183387</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">3.65632504e+00 -7.14951010e-01 -1.70725909e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.88933738e+02 -2.08156887e+01 1.68105328e+02 -6.24495838e+00 -2.04450094e+01 1.31562017e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-11.9603 -5.7750 -1.5036 0.0021 0.0023 0.0025 9.1401 18.2311 42.8651</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="75">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="75">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="75">8.7861 18.2167 42.7796 71.1538 85.6964 126.4609 139.2634 156.0323 173.6865 204.0145 218.3836 242.4240 283.7241 305.9272 326.2866 388.5208 399.9727 406.3921 413.1600 420.0824 426.6740 432.1228 469.0243 484.8496 518.7906 543.4029 582.2706 602.3933 620.9349 686.5104 706.9851 714.5830 729.9561 801.1503 814.4337 816.2397 838.6694 857.0439 863.7647 891.1128 933.9509 952.8904 954.2869 972.7635 978.2810 1014.1792 1024.6548 1045.9839 1081.0612 1135.1443 1186.3502 1211.3358 1244.6069 1298.3941 1301.3874 1329.1383 1342.2892 1396.8699 1401.2791 1440.4275 1488.6084 1490.0347 1530.2806 1581.6799 1614.3105 1653.0029 3139.0101 3141.3431 3159.5504 3167.7694 3168.6103 3173.8370 3427.4852 3558.6848 3696.6827</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="75">9.1859 7.3113 4.0796 7.7188 8.5408 6.8168 7.6327 6.1425 6.9567 10.0547 7.5929 8.7642 7.8947 6.7285 6.3318 12.5694 6.2999 4.1715 2.7297 4.8819 1.0576 6.3472 1.3235 2.2339 2.8791 6.1981 7.6862 6.4356 6.8860 6.8107 3.0034 2.9388 2.1459 6.7682 5.3667 1.3798 1.7993 1.6913 1.4043 6.8833 7.8583 2.6003 2.3360 1.3566 4.9127 3.8836 1.4392 2.5382 2.9704 1.1915 1.1184 1.7968 1.8593 2.0037 1.4097 2.5406 2.2220 3.1774 4.8677 4.0463 5.6723 3.0206 5.4038 7.2736 4.8374 1.2229 1.0883 1.0889 1.0968 1.0969 1.0940 1.0921 1.0767 1.0456 1.1040</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="75">0.0004 0.0014 0.0044 0.0230 0.0370 0.0642 0.0872 0.0881 0.1236 0.2466 0.2134 0.3035 0.3744 0.3710 0.3972 1.1179 0.5938 0.4059 0.2745 0.5076 0.1134 0.6983 0.1715 0.3094 0.4566 1.0783 1.5354 1.3759 1.5643 1.8912 0.8845 0.8841 0.6737 2.5595 2.0973 0.5416 0.7457 0.7319 0.6173 3.2204 4.0386 1.3911 1.2534 0.7563 2.7701 2.3535 0.8903 1.6361 2.0454 0.9046 0.9275 1.5533 1.6969 1.9902 1.4067 2.6444 2.3588 3.6528 5.6315 4.9464 7.4058 3.9512 7.4557 10.7211 7.4275 1.9687 6.3184 6.3311 6.4508 6.4850 6.4713 6.4817 7.4527 7.8017 8.8891</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="75">0.8962 3.3969 0.2801 4.0375 2.2608 0.5199 0.3180 1.8870 1.1567 1.2428 6.7951 6.9127 20.6945 10.9767 4.5854 12.5493 38.0044 21.9954 2.4360 6.9049 0.2322 106.1465 386.4680 50.3117 7.7918 17.1202 32.4238 30.9098 0.2823 16.1661 44.3793 4.7041 232.0969 32.2754 70.9948 18.3935 78.6596 41.1062 0.6902 129.7550 7.9617 34.0714 26.3024 1.4797 12.2457 1.6647 1.4462 88.6366 154.0094 14.7394 44.5403 6.9096 9.2625 45.4041 5.9308 91.5598 83.9103 6.8393 7.5066 1.9625 10.7206 60.6416 354.6544 7.5566 205.0184 279.9301 7.7326 9.5632 5.6444 7.2675 0.6737 3.4288 25.4297 145.0841 29.3345</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="27">17 16 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="6075">-0.09 0.17 0.23 -0.04 -0.07 -0.07 -0.04 -0.04 -0.03 -0.12 -0.10 -0.09 0.02 -0.11 -0.17 0.16 0.11 0.15 0.00 -0.12 -0.19 -0.03 -0.01 -0.05 0.02 -0.01 -0.01 0.11 0.04 0.05 -0.02 -0.03 -0.01 0.00 -0.08 -0.13 0.12 0.07 0.10 0.15 0.08 0.10 0.03 0.01 0.04 -0.03 0.02 0.02 0.01 -0.14 -0.23 -0.05 0.05 0.04 0.01 -0.09 -0.13 0.13 0.05 0.05 -0.08 -0.07 -0.05 0.22 0.12 0.14 0.00 0.00 0.04 -0.04 0.08 0.10 0.04 -0.23 -0.37 0.23 0.15 0.19 0.14 0.10 0.15 0.04 -0.04 0.11 0.00 0.09 0.01 0.04 0.08 0.02 0.00 0.11 0.01 -0.01 0.13 0.00 -0.18 -0.13 0.06 0.19 -0.11 -0.25 0.16 -0.11 -0.16 -0.05 0.03 0.02 -0.11 -0.08 -0.02 -0.03 0.09 0.07 0.04 0.05 -0.05 -0.13 -0.07 0.05 -0.15 -0.13 -0.01 -0.07 0.04 0.09 0.01 0.05 0.05 0.13 -0.03 -0.20 0.07 -0.03 -0.01 -0.07 0.17 0.09 -0.12 -0.13 -0.06 0.01 0.17 0.10 -0.20 -0.22 -0.04 -0.06 0.08 0.13 -0.05 0.10 0.17 0.16 -0.04 -0.29 -0.22 -0.21 0.03 -0.17 -0.09 0.09 -0.02 0.06 -0.03 0.00 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               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H9ClN4O2S/c11-10-5-8(6-13-14-10)15-18(16,17)9-3-1-7(12)2-4-9/h1-6,15H,12H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,10,11,16,17,13,12,9,18,1,6,7,8,5,3,4,2/E:(1,2)(3,4)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.2,14.2,16.1,17.1/rA:27ClSO1O1NNN2N2C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s2;s2;s2;;;s7;s2;s9;s9;s5;s6;s10s13;s11s13;s12;s7s12;s1s8s16;s5;s10;s11;s14;s15;s16;s17;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
