<?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-KIMIK2024</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000244637</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">24-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-3.7618"
                        y3="-1.85634"
                        z3="-1.6356"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-5.72338"
                        y3="-0.42531"
                        z3="0.30448"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.72639"
                        y3="0.28392"
                        z3="-0.08964"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.51308"
                        y3="2.74488"
                        z3="-0.5880"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.01411"
                        y3="1.1725"
                        z3="0.21139"/>
                  <atom elementType="N"
                        id="a6"
                        x3="0.90779"
                        y3="-1.03474"
                        z3="0.42345"/>
                  <atom elementType="N"
                        id="a7"
                        x3="3.28291"
                        y3="-1.45063"
                        z3="0.24877"/>
                  <atom elementType="N"
                        id="a8"
                        x3="1.7910"
                        y3="-3.22821"
                        z3="0.83203"/>
                  <atom elementType="N"
                        id="a9"
                        x3="2.47114"
                        y3="2.2264"
                        z3="-0.3566"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.10039"
                        y3="0.33717"
                        z3="0.18051"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.38653"
                        y3="0.75064"
                        z3="0.21805"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.38996"
                        y3="0.83454"
                        z3="-0.05064"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.84223"
                        y3="-0.25986"
                        z3="-0.64537"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.27251"
                        y3="1.41107"
                        z3="1.09164"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.08084"
                        y3="-1.89135"
                        z3="0.46283"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.57598"
                        y3="-0.04198"
                        z3="0.02587"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.19098"
                        y3="-0.61775"
                        z3="-0.60348"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.61887"
                        y3="1.04893"
                        z3="1.1106"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.07746"
                        y3="0.02822"
                        z3="0.26884"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.15638"
                        y3="2.18902"
                        z3="0.11922"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.00447"
                        y3="-1.38653"
                        z3="0.75244"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.17142"
                        y3="-0.7360"
                        z3="-1.36433"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.91123"
                        y3="2.19994"
                        z3="1.75473"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.31679"
                        y3="1.55574"
                        z3="1.78344"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.62431"
                        y3="-3.8205"
                        z3="0.89456"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.04987"
                        y3="-3.68857"
                        z3="0.31461"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
               </bondArray>
               <formula concise="C10H7Cl2N5O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">293.0452999999998</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/C10H7Cl2N5O2/c11-5-2-1-4(3-6(5)12)14-8-7(17-19)9(18)16-10(13)15-8/h1-3,14-15H,13H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,18,13,11,19,17,12,10,16,15,2,1,8,5,6,7,9,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.2,17.2,18.1,19.1/rA:26ClClO1O1NNN2NN2C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;;;s4;s5s6;s5;s9s10;s11;s11;s6s7s8;s3s7s12;s1s13;s14;s2s17s18;s5;s6;s13;s14;s18;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4119.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=000244637.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000244637</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">35 35 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">3 3 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">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="27">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="27">1 2 3 4 5 5 5 6 6 6 7 7 8 8 8 9 10 11 11 12 13 13 14 14 17 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="27">17 19 16 9 10 11 20 10 15 21 15 16 15 25 26 12 12 13 14 16 17 22 18 23 19 19 24</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="27">1.7103 1.7076 1.2012 1.1866 1.3931 1.4358 1.0348 1.4065 1.4531 1.0237 1.2981 1.456 1.4169 1.0243 1.0144 1.4274 1.4014 1.4051 1.4086 1.4768 1.3961 1.0925 1.3943 1.092 1.4014 1.4003 1.0939</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="27">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="41">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">10 10 11 10 10 15 15 15 15 25 4 5 5 6 5 5 13 9 9 10 11 11 17 11 11 18 6 6 7 3 3 7 1 1 13 14 14 19 2 2 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">5 5 5 6 6 6 7 8 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="41">11 20 20 15 21 21 16 25 26 26 12 6 12 12 13 14 14 10 16 16 17 22 22 18 23 23 7 8 8 7 12 12 13 19 19 19 24 24 17 18 18</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="41">126.058 117.0794 116.5193 117.9796 120.7659 120.0705 122.692 113.2714 116.4076 111.2923 121.1851 118.1305 121.8039 120.0463 121.2289 117.7957 120.9489 115.7077 122.9699 121.3223 118.6376 121.2437 120.0801 119.603 120.4755 119.921 122.8854 113.4629 123.5556 118.0324 127.0943 114.8679 119.3396 119.8882 120.7718 119.8264 120.2707 119.9023 120.0169 119.7831 120.1997</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="58">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">11 11 20 20 10 10 20 20 15 15 21 21 10 10 21 21 16 16 15 15 25 25 26 26 4 4 5 5 6 6 5 5 14 14 5 5 13 13 9 9 10 10 11 11 22 22 11 11 23 23 1 1 13 13 14 14 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="58">10 10 10 10 11 11 11 11 10 10 10 10 15 15 15 15 15 15 16 16 15 15 15 15 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="58">6 12 6 12 13 14 13 14 5 12 5 12 7 8 7 8 6 8 3 12 6 7 6 7 10 16 9 16 9 16 17 22 17 22 18 23 18 23 3 7 3 7 1 19 1 19 19 24 19 24 2 18 2 18 2 17 2 17</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="58">-12.587 169.0117 174.4044 -3.9969 -44.7964 137.0614 128.2468 -49.8954 -176.7051 1.7253 -9.1312 169.2992 -1.9121 174.6358 -169.5756 6.9723 3.6715 -172.5281 175.9173 -4.8699 -177.743 -1.2217 51.3449 -132.1338 -178.9195 1.2331 -4.8149 175.0352 176.8138 -3.3361 -179.3184 -1.5772 -1.2348 176.5065 178.7905 -1.444 0.6428 -179.5917 3.6336 -175.4953 -176.2054 4.6656 -179.3946 0.8124 2.8371 -176.9559 0.3868 -179.8951 -179.38 0.3381 0.2254 -179.5946 -179.9828 0.1972 179.3743 -0.8052 -0.3447 179.4757</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">136</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">156</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">26</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 9316 NPrTT= 47389 LenC2= 7813 LenP2D= 25169.</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= 220 RedAO= T EigKep= 5.08D-04 NBF= 220</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220</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 12 out of a maximum of 136</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="72">0.00175 0.00847 0.01237 0.01329 0.01422 0.01456 0.01527 0.01550 0.01622 0.01823 0.01866 0.02022 0.02046 0.02075 0.02078 0.02097 0.02110 0.02119 0.02131 0.02218 0.03223 0.03920 0.05671 0.14195 0.15588 0.15951 0.15998 0.16002 0.16013 0.16071 0.20107 0.22737 0.22848 0.23560 0.23784 0.24277 0.24687 0.24875 0.24995 0.25005 0.25012 0.25306 0.25750 0.28627 0.29082 0.32398 0.33937 0.34365 0.34566 0.34582 0.34831 0.36598 0.37262 0.38966 0.40673 0.41542 0.41955 0.42510 0.42874 0.43672 0.43777 0.43967 0.44910 0.45146 0.45450 0.45804 0.46365 0.47989 0.49291 0.65210 0.90256 1.05304</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.93615300D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00046608 0.00000024</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000249 0.00000249</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="126">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="126">3.41965 3.41033 2.37574 2.43289 2.59176 2.67645 1.97411 2.60998 2.69107 1.93473 2.48314 2.72006 2.60587 1.92378 1.92177 2.66857 2.69674 2.68703 2.68412 2.81936 2.66258 2.06783 2.65811 2.06807 2.66638 2.66955 2.06655 2.25675 1.89741 2.12898 2.07941 2.08452 2.11584 2.11507 2.02631 2.16641 2.08802 2.10441 2.11506 2.08082 2.08653 2.12350 2.07522 2.08341 1.92416 2.26150 2.09690 2.09074 2.11378 2.07532 2.09697 2.09180 2.09436 2.16638 2.00896 2.10785 2.09912 2.16259 2.02146 2.05984 2.11537 2.10775 2.10349 2.09959 2.07998 2.12265 2.07732 2.08321 -0.11679 3.06717 3.03558 -0.06365 -0.69384 2.49741 2.43571 -0.65622 -3.12502 -0.02593 -0.07105 3.02804 0.01260 -3.13072 -3.03974 0.10013 0.01894 -3.12083 3.11288 -0.03382 -3.12482 0.01511 0.09238 -3.05088 -3.12956 0.05093 0.00236 3.10928 -3.09757 0.00935 -3.13161 -0.07878 -0.03990 3.01293 3.11094 -0.04199 0.01785 -3.13509 -0.02765 3.11926 -3.12704 0.01987 -3.13495 0.02908 0.09345 -3.02571 0.01551 3.13951 -3.11472 0.00928 0.02336 -3.11424 -3.14138 0.00420 3.11886 -0.02662 -0.00534 3.13237</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="126">-0.00008 -0.00007 -0.00008 0.00010 0.00000 0.00008 0.00001 -0.00001 0.00003 -0.00001 -0.00003 0.00003 0.00000 0.00000 0.00001 -0.00019 0.00007 0.00000 -0.00004 0.00005 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00002 0.00000 -0.00002 0.00003 0.00003 -0.00002 -0.00001 -0.00001 -0.00002 0.00003 0.00005 -0.00003 -0.00002 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00002 0.00002 0.00002 -0.00002 -0.00001 -0.00001 -0.00003 0.00001 -0.00001 0.00002 0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="126">0.00010 0.00009 0.00004 0.00017 0.00000 0.00000 0.00010 0.00008 0.00002 0.00000 0.00012 -0.00013 0.00003 0.00000 -0.00002 -0.00020 0.00010 0.00003 -0.00001 -0.00007 -0.00005 -0.00004 0.00000 0.00000 -0.00007 -0.00003 -0.00002 0.00007 -0.00008 0.00001 -0.00001 0.00006 -0.00008 -0.00002 -0.00001 0.00000 -0.00003 0.00022 0.00005 -0.00003 -0.00001 0.00007 -0.00008 0.00000 0.00012 -0.00006 -0.00007 -0.00008 0.00003 0.00004 0.00006 -0.00003 -0.00002 -0.00005 0.00003 0.00002 -0.00006 -0.00003 0.00008 -0.00007 0.00000 0.00007 -0.00009 0.00002 0.00006 0.00001 -0.00005 0.00004 0.00022 -0.00009 0.00036 0.00006 0.00008 0.00011 -0.00009 -0.00006 -0.00051 -0.00020 -0.00072 -0.00041 0.00002 0.00075 0.00023 0.00096 0.00056 -0.00020 -0.00060 -0.00091 0.00027 0.00097 0.00064 0.00134 0.00034 0.00057 0.00032 0.00011 0.00001 -0.00019 -0.00005 -0.00017 -0.00008 -0.00021 0.00009 0.00007 0.00011 0.00010 0.00016 0.00048 0.00041 0.00073 0.00001 0.00001 0.00013 0.00013 -0.00008 -0.00002 -0.00006 0.00000 -0.00002 0.00003 -0.00002 0.00003 0.00006 0.00001 0.00000 -0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="126">-0.00019 -0.00016 -0.00006 0.00005 -0.00005 0.00018 0.00001 -0.00010 0.00004 -0.00001 -0.00010 0.00013 -0.00007 -0.00001 0.00002 -0.00042 0.00007 -0.00002 -0.00008 0.00016 0.00006 0.00000 0.00005 0.00000 0.00004 0.00003 -0.00001 -0.00006 -0.00004 0.00009 0.00004 0.00001 -0.00004 -0.00010 0.00012 0.00001 -0.00011 -0.00011 0.00009 -0.00009 -0.00002 -0.00016 0.00001 0.00013 0.00003 0.00003 -0.00004 -0.00007 -0.00006 0.00013 -0.00005 -0.00002 0.00007 0.00010 -0.00005 -0.00004 0.00000 -0.00003 0.00003 0.00004 0.00000 -0.00004 -0.00003 -0.00002 0.00006 -0.00003 -0.00002 0.00005 0.00034 0.00062 0.00035 0.00063 -0.00118 -0.00081 -0.00119 -0.00082 0.00043 0.00014 0.00066 0.00037 -0.00065 -0.00009 -0.00089 -0.00033 0.00021 -0.00037 0.00034 0.00065 -0.00112 -0.00058 -0.00138 -0.00084 0.00062 0.00008 -0.00003 0.00045 0.00024 0.00073 0.00029 0.00036 -0.00009 -0.00002 -0.00022 -0.00023 0.00015 0.00014 -0.00020 -0.00052 -0.00079 -0.00111 -0.00008 -0.00003 -0.00014 -0.00009 -0.00009 0.00000 -0.00008 0.00001 -0.00006 0.00013 -0.00011 0.00009 0.00017 -0.00002 0.00008 -0.00011</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="126">-0.00009 -0.00007 -0.00002 0.00021 -0.00005 0.00018 0.00011 -0.00002 0.00005 -0.00001 0.00002 0.00000 -0.00003 -0.00001 -0.00001 -0.00062 0.00017 0.00001 -0.00009 0.00009 0.00001 -0.00004 0.00005 0.00000 -0.00003 -0.00001 -0.00003 0.00002 -0.00012 0.00010 0.00004 0.00008 -0.00012 -0.00010 0.00011 0.00002 -0.00014 0.00011 0.00014 -0.00012 -0.00002 -0.00008 -0.00006 0.00013 0.00015 -0.00004 -0.00010 -0.00014 -0.00003 0.00017 0.00001 -0.00005 0.00004 0.00005 -0.00002 -0.00002 -0.00006 -0.00007 0.00012 -0.00004 0.00000 0.00003 -0.00012 0.00000 0.00012 -0.00002 -0.00007 0.00009 0.00056 0.00053 0.00071 0.00069 -0.00111 -0.00070 -0.00128 -0.00088 -0.00008 -0.00006 -0.00007 -0.00004 -0.00063 0.00066 -0.00065 0.00063 0.00078 -0.00057 -0.00026 -0.00026 -0.00085 0.00039 -0.00074 0.00049 0.00096 0.00065 0.00029 0.00056 0.00026 0.00053 0.00024 0.00019 -0.00017 -0.00022 -0.00013 -0.00016 0.00027 0.00024 -0.00004 -0.00005 -0.00038 -0.00039 -0.00007 -0.00002 -0.00001 0.00004 -0.00017 -0.00002 -0.00014 0.00001 -0.00008 0.00016 -0.00013 0.00011 0.00022 -0.00002 0.00007 -0.00016</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="126">3.41955 3.41027 2.37572 2.43311 2.59170 2.67664 1.97422 2.60996 2.69112 1.93471 2.48317 2.72006 2.60584 1.92377 1.92177 2.66795 2.69691 2.68704 2.68403 2.81945 2.66259 2.06779 2.65816 2.06806 2.66635 2.66955 2.06652 2.25676 1.89729 2.12908 2.07945 2.08460 2.11572 2.11497 2.02642 2.16643 2.08788 2.10452 2.11520 2.08070 2.08651 2.12341 2.07516 2.08354 1.92430 2.26146 2.09680 2.09060 2.11374 2.07549 2.09698 2.09175 2.09440 2.16643 2.00893 2.10783 2.09907 2.16252 2.02159 2.05981 2.11537 2.10778 2.10337 2.09959 2.08010 2.12263 2.07725 2.08330 -0.11624 3.06770 3.03629 -0.06296 -0.69495 2.49671 2.43443 -0.65710 -3.12510 -0.02599 -0.07112 3.02799 0.01198 -3.13006 -3.04039 0.10076 0.01972 -3.12141 3.11262 -0.03408 -3.12567 0.01550 0.09163 -3.05039 -3.12860 0.05158 0.00264 3.10984 -3.09731 0.00989 -3.13137 -0.07859 -0.04007 3.01271 3.11081 -0.04216 0.01812 -3.13485 -0.02770 3.11921 -3.12743 0.01948 -3.13502 0.02906 0.09345 -3.02566 0.01533 3.13948 -3.11486 0.00929 0.02328 -3.11408 -3.14151 0.00431 3.11908 -0.02663 -0.00526 3.13221</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">0.000192 0.000028 0.002284 0.000466</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">-2.905058e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="27">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="27">1 2 3 4 5 5 5 6 6 6 7 7 8 8 8 9 10 11 11 12 13 13 14 14 17 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="27">17 19 16 9 10 11 20 10 15 21 15 16 15 25 26 12 12 13 14 16 17 22 18 23 19 19 24</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="27">1.8096 1.8047 1.2572 1.2874 1.3715 1.4163 1.0447 1.3811 1.4241 1.0238 1.314 1.4394 1.379 1.018 1.017 1.4121 1.4271 1.4219 1.4204 1.4919 1.409 1.0942 1.4066 1.0944 1.411 1.4127 1.0936</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="27">-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="41">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">10 10 11 10 10 15 15 15 15 25 4 5 5 6 5 5 13 9 9 10 11 11 17 11 11 18 6 6 7 3 3 7 1 1 13 14 14 19 2 2 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">5 5 5 6 6 6 7 8 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="41">11 20 20 15 21 21 16 25 26 26 12 6 12 12 13 14 14 10 16 16 17 22 22 18 23 23 7 8 8 7 12 12 13 19 19 19 24 24 17 18 18</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="41">129.3021 108.7134 121.9815 119.1414 119.4343 121.2286 121.1849 116.099 124.1264 119.6345 120.574 121.1842 119.2224 119.5492 121.6674 118.9014 119.3709 110.246 129.5742 120.1435 119.7907 121.1106 118.9071 120.1478 119.8513 119.9977 124.1245 115.1048 120.7706 120.271 123.907 115.8213 118.0203 121.2016 120.7652 120.5211 120.2975 119.1739 121.6189 119.0216 119.3591</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="57">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">11 11 20 20 10 10 20 20 15 15 21 21 10 10 21 21 16 16 15 15 25 25 26 26 4 4 5 5 6 6 5 5 14 14 5 5 13 13 9 9 10 10 11 11 22 22 11 11 23 23 1 1 13 13 14 14 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="57">10 10 10 10 11 11 11 11 10 10 10 10 15 15 15 15 15 15 16 16 15 15 15 15 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="57">6 12 6 12 13 14 13 14 5 12 5 12 7 8 7 8 6 8 3 12 6 7 6 7 10 16 9 16 9 16 17 22 17 22 18 23 18 23 3 7 3 7 1 19 1 19 19 24 19 24 2 18 2 18 2 17 2</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="57">-6.6918 175.7357 173.9258 -3.6467 -39.7542 143.0909 139.5562 -37.5987 -179.0502 -1.4855 -4.0709 173.4938 0.7221 -179.3769 -174.1641 5.737 1.0853 -178.8104 178.355 -1.9377 -179.0391 0.8656 5.2927 -174.8026 -179.3107 2.9181 0.1352 178.1487 -177.4776 0.5359 -179.4278 -4.5136 -2.286 172.6282 178.244 -2.4061 1.0226 -179.6275 -1.5844 178.7202 -179.1663 1.1383 -179.6194 1.666 5.3543 -173.3603 0.8885 179.8806 -178.4604 0.5317 1.3387 -178.4327 -179.988 0.2407 178.6977 -1.525 -0.3057</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-3.761802"
                                 y3="-1.856335"
                                 z3="-1.635604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-5.723381"
                                 y3="-0.42531"
                                 z3="0.304479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.72639"
                                 y3="0.283921"
                                 z3="-0.089639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.513083"
                                 y3="2.744881"
                                 z3="-0.588004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.014105"
                                 y3="1.172496"
                                 z3="0.211387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.907791"
                                 y3="-1.034736"
                                 z3="0.423452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="3.282913"
                                 y3="-1.450625"
                                 z3="0.248772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="1.791004"
                                 y3="-3.228214"
                                 z3="0.832034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="2.471137"
                                 y3="2.226402"
                                 z3="-0.356598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.10039"
                                 y3="0.337165"
                                 z3="0.180513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.386528"
                                 y3="0.750638"
                                 z3="0.21805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.389958"
                                 y3="0.834543"
                                 z3="-0.050639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.842233"
                                 y3="-0.259857"
                                 z3="-0.645365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.27251"
                                 y3="1.411065"
                                 z3="1.091638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.080841"
                                 y3="-1.891348"
                                 z3="0.46283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.57598"
                                 y3="-0.041978"
                                 z3="0.025872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.190985"
                                 y3="-0.617746"
                                 z3="-0.603484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.618874"
                                 y3="1.048932"
                                 z3="1.110603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.07746"
                                 y3="0.02822"
                                 z3="0.268838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.15638"
                                 y3="2.189016"
                                 z3="0.119216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.004471"
                                 y3="-1.386525"
                                 z3="0.752443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.171422"
                                 y3="-0.736004"
                                 z3="-1.364334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.91123"
                                 y3="2.199937"
                                 z3="1.754728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.31679"
                                 y3="1.555736"
                                 z3="1.783442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.624312"
                                 y3="-3.820501"
                                 z3="0.894562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.049871"
                                 y3="-3.688574"
                                 z3="0.314609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                        </bondArray>
                        <formula concise="C10H7Cl2N5O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">293.0452999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H7Cl2N5O2/c11-5-2-1-4(3-6(5)12)14-8-7(17-19)9(18)16-10(13)15-8/h1-3,14-15H,13H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,18,13,11,19,17,12,10,16,15,2,1,8,5,6,7,9,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.2,17.2,18.1,19.1/rA:26ClClO1O1NNN2NN2C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;;;s4;s5s6;s5;s9s10;s11;s11;s6s7s8;s3s7s12;s1s13;s14;s2s17s18;s5;s6;s13;s14;s18;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 3.107981 0.000000 8.889325 10.481224 0.000000 8.671367 9.806065 2.788692 0.000000 5.160468 5.929375 4.832440 3.943663 0.000000 5.169123 6.660180 4.072323 4.700648 2.401403 0.000000 7.303662 9.064640 2.281841 4.284325 4.213370 2.417578 0.000000 6.229361 8.037448 4.669161 6.376514 4.796860 2.399656 2.392866 0.000000 7.560035 8.638213 2.988422 1.186600 2.758578 3.699669 3.813919 5.623901 0.000000 5.634770 6.867357 3.636440 3.494110 1.393137 1.406494 2.822102 3.689628 2.395131 0.000000 3.984252 4.494287 6.138425 5.350973 1.435811 2.914387 5.162381 5.128835 4.170093 2.521335 0.000000 6.899064 8.218248 2.400754 2.280255 2.441800 2.432239 2.471641 4.200459 1.427401 1.401357 3.786962 0.000000 2.685900 3.999111 6.614479 6.140940 2.475421 3.050482 5.337090 4.918766 4.986986 3.114087 1.405081 4.411672 0.000000 4.509073 3.987531 7.186826 6.170361 2.435601 4.067275 6.305745 6.172718 5.026365 3.655115 1.408646 4.834851 2.448326 0.000000 6.208150 7.942306 3.469286 4.964896 3.720102 1.453059 1.298089 1.416873 4.216593 2.450971 4.366080 2.791001 4.390942 5.500272 0.000000 7.739214 9.311427 1.201248 2.854362 3.794479 2.874521 1.455974 3.740072 2.551962 2.509225 5.029081 1.476750 5.463979 6.119806 2.417962 0.000000 1.710323 2.697120 7.985103 7.500135 3.736515 4.245991 6.582658 5.804780 6.341116 4.465692 2.409037 5.793247 1.396055 2.798769 5.527317 6.820514 0.000000 4.000332 2.692986 8.465770 7.525046 3.717286 5.030362 7.390886 6.902055 6.373959 4.862420 2.422602 6.123766 2.820072 1.394344 6.446054 7.357489 2.428785 0.000000 2.697793 1.707635 8.814855 8.107451 4.221791 5.099658 7.507495 6.735015 6.935942 5.187811 2.786679 6.525314 2.432076 2.418079 6.453452 7.657617 1.401448 1.400258 0.000000 5.898848 6.437438 4.955603 3.475140 1.034830 3.324117 4.799894 5.703200 2.363450 2.079487 2.111697 2.617693 3.252079 2.729527 4.524488 4.084080 4.427760 4.066348 4.755715 0.000000 4.484228 5.825195 5.078977 5.583518 2.615660 1.023708 3.317525 2.567071 4.513054 2.121143 2.605364 3.356878 2.575571 3.623011 2.156394 3.884764 3.555348 4.380452 4.347130 3.634356 0.000000 2.835277 4.858168 6.119582 5.887600 2.732151 2.758359 4.791022 4.450967 4.802043 2.949470 2.181814 4.108021 1.092529 3.442978 3.905197 4.995215 2.161368 3.911692 3.419992 3.538322 2.507319 0.000000 5.601099 4.850530 7.150581 5.933678 2.652663 4.492470 6.524847 6.634962 4.864518 3.875297 2.176502 4.860439 3.437411 1.092031 5.860396 6.174512 3.890794 2.157720 3.408339 2.636291 4.187743 4.346908 0.000000 4.862110 2.844358 9.322288 8.267087 4.596882 5.988018 8.315582 7.816425 7.148812 5.779285 3.418343 6.990311 3.913938 2.163008 7.386209 8.242424 3.418900 1.093915 2.164396 4.814555 5.328523 5.005388 2.490490 0.000000 7.144378 9.031030 4.715259 6.789120 5.688409 3.305885 2.543052 1.024264 6.176884 4.485353 6.118809 4.755813 5.916045 7.168472 2.050216 3.992184 6.805840 7.920570 7.753575 6.542640 3.578827 5.387423 7.586613 8.824564 0.000000 5.505690 7.518373 5.427792 6.947767 4.977218 2.659866 3.162155 1.014366 6.120250 4.028289 5.064777 4.731578 4.587147 6.135822 2.077231 4.445476 5.315801 6.698862 6.332944 5.948325 2.565929 4.058406 6.746601 7.645999 1.683037 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6291390 0.1439967 0.1268287</array>
                  </module>
               </module>
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.102234"
                                 y3="0.247158"
                                 z3="0.169748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.372657"
                                 y3="0.717124"
                                 z3="0.211952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.398705"
                                 y3="0.827468"
                                 z3="0.032298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.885333"
                                 y3="-0.388416"
                                 z3="-0.520708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.265119"
                                 y3="1.533459"
                                 z3="0.956654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.157262"
                                 y3="-1.921356"
                                 z3="0.358109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.614158"
                                 y3="-0.036959"
                                 z3="0.068737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.260336"
                                 y3="-0.690239"
                                 z3="-0.461705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.639437"
                                 y3="1.235056"
                                 z3="0.984168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.144071"
                                 y3="0.113308"
                                 z3="0.289435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.318936"
                                 y3="2.057203"
                                 z3="0.126855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.061748"
                                 y3="-1.519585"
                                 z3="0.545952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.246132"
                                 y3="-0.963465"
                                 z3="-1.19755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.879837"
                                 y3="2.389961"
                                 z3="1.518451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.328462"
                                 y3="1.86077"
                                 z3="1.558299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.771191"
                                 y3="-3.859955"
                                 z3="0.553006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.019199"
                                 y3="-3.702408"
                                 z3="0.56285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                        </bondArray>
                        <formula concise="C10H7Cl2N5O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">293.0452999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H7Cl2N5O2/c11-5-2-1-4(3-6(5)12)14-8-7(17-19)9(18)16-10(13)15-8/h1-3,14-15H,13H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,18,13,11,19,17,12,10,16,15,2,1,8,5,6,7,9,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.2,17.2,18.1,19.1/rA:26ClClO1O1NNN2NN2C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;;;s4;s5s6;s5;s9s10;s11;s11;s6s7s8;s3s7s12;s1s13;s14;s2s17s18;s5;s6;s13;s14;s18;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 3.294796 0.000000 9.110469 10.725503 0.000000 8.892019 9.818337 2.938657 0.000000 5.241781 6.057346 4.838643 3.868485 0.000000 5.244344 6.945164 4.115348 4.746150 2.397957 0.000000 7.445106 9.362522 2.340248 4.426293 4.207607 2.419520 0.000000 6.221876 8.411445 4.681226 6.429984 4.763481 2.365542 2.341420 0.000000 7.650226 8.585249 3.093374 1.287431 2.588466 3.622615 3.846439 5.548833 0.000000 5.715848 7.032132 3.695132 3.542186 1.371499 1.381141 2.836292 3.635706 2.329246 0.000000 4.100209 4.641791 6.174344 5.245240 1.416318 2.987935 5.218575 5.195344 3.979863 2.519472 0.000000 7.062593 8.384787 2.428798 2.345450 2.414233 2.426537 2.483643 4.155191 1.412147 1.427056 3.777251 0.000000 2.766851 4.125730 6.738423 6.219513 2.478372 3.083338 5.417532 4.904280 4.954023 3.131492 1.421916 4.487446 0.000000 4.628203 4.098432 7.212199 5.912800 2.442940 4.235676 6.422429 6.400409 4.729595 3.689561 1.420378 4.806674 2.453659 0.000000 6.272502 8.237148 3.530534 5.054522 3.687405 1.424051 1.314023 1.378967 4.178139 2.418888 4.409452 2.778575 4.411892 5.643709 0.000000 7.895472 9.530673 1.257188 3.018315 3.779281 2.858797 1.439392 3.671763 2.627639 2.529958 5.045540 1.491940 5.542144 6.149838 2.399424 0.000000 1.809599 2.813835 8.134096 7.553180 3.755945 4.339942 6.713779 5.890040 6.289387 4.506602 2.449043 5.879814 1.408976 2.819048 5.615880 6.925807 0.000000 4.119445 2.779584 8.529999 7.299957 3.733016 5.224592 7.549244 7.187345 6.112178 4.911484 2.450074 6.126284 2.824393 1.406611 6.629978 7.420962 2.437422 0.000000 2.812657 1.804670 8.943171 8.032167 4.253303 5.272056 7.680271 6.966945 6.789746 5.249377 2.837486 6.586658 2.451521 2.447952 6.622037 7.762822 1.410987 1.412667 0.000000 6.099340 6.647150 4.769726 3.181782 1.044653 3.250425 4.651803 5.585237 1.995774 1.972729 2.159756 2.417980 3.355472 2.764094 4.388833 3.904789 4.550388 4.132752 4.870687 0.000000 4.419620 6.105964 5.134377 5.607084 2.610676 1.023813 3.330369 2.569321 4.410798 2.084592 2.678048 3.351696 2.491672 3.860578 2.141935 3.878857 3.569233 4.634528 4.518966 3.610430 0.000000 2.862798 4.973981 6.296231 6.117882 2.745303 2.715875 4.858704 4.296677 4.899250 2.974885 2.197063 4.243207 1.094246 3.451603 3.862735 5.107281 2.161744 3.914243 3.430541 3.650743 2.249359 0.000000 5.722533 4.950548 7.129387 5.543140 2.665907 4.675611 6.635722 6.901937 4.474590 3.911950 2.182328 4.791238 3.446386 1.094373 6.019304 6.178640 3.913365 2.171510 3.438078 2.623332 4.472142 4.361618 0.000000 4.979601 2.889281 9.369142 7.959686 4.614569 6.207694 8.490460 8.167464 6.834486 5.833033 3.443451 6.975039 3.917906 2.174050 7.603259 8.300926 3.424756 1.093571 2.167403 4.866819 5.632547 5.007171 2.505473 0.000000 7.130597 9.401626 4.749584 6.884150 5.662496 3.281151 2.508338 1.018019 6.142571 4.449796 6.183643 4.730942 5.906577 7.390281 2.042806 3.944668 6.888835 8.200073 7.979795 6.419339 3.580288 5.252902 7.850197 9.172915 0.000000 5.494967 7.741865 5.602833 7.098209 4.889226 2.594421 3.278744 1.016958 6.103645 3.969949 5.037496 4.764902 4.537945 6.193233 2.123499 4.518127 5.332663 6.801394 6.426025 5.818383 2.383635 3.966427 6.814289 7.780575 1.759088 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6117263 0.1419149 0.1210732</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= 210 210 210 210 210 MxSgAt= 26 MxSgA2= 26.</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 9316 NPrTT= 47389 LenC2= 7785 LenP2D= 25020.</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= 220 RedAO= T EigKep= 5.62D-04 NBF= 220</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220</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= 211 211 211 211 211 MxSgAt= 26 MxSgA2= 26.</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">-1727.92949794240</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1727.78439256166</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.145105380740</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1726.32030204629</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.464090515376</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1727.86597567399</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.545673627702</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1728.28005172571</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.414076051723</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1728.26906963195</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.010982093765</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1728.30627847148</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.037208839533</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1728.31623746148</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009958989997</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1728.31654556542</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000308103940</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1728.31662793800</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000082372577</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1728.31665011413</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022176132</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1728.31665410897</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003994840</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1728.31674549297</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000091384002</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1728.31674331322</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002179749</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1728.31674597283</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002659614</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1728.31674589057</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000082260</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1728.31674600566</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000115082</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1728.31674601503</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009371</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1728.31674601523</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000203</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1728.31674601528</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000050</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1728.31674601532</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000038</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">-1728.31674602</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">1.723127294542e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.215380824574e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.192573831515e+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=301063467.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      166442 IEndB=      166442 NGot=   939524096 MDV=   643857450</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   643857450 LenY=   643808609</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=  24310 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-3.42411362e+00 -1.43494442e+00 7.22812133e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="26">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="26">17 17 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012906443 -0.035897806 -0.031433140</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.049055516 -0.010653173 0.003893950</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.076639291 0.028396447 -0.008751355</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.122877947 0.059773001 -0.027256374</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000479461 -0.004694652 -0.003245245</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017803145 0.004611276 -0.001094205</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003825954 -0.010078111 0.002832253</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009510212 0.010514323 -0.010060365</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.139477740 -0.046316390 0.027607418</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022926611 -0.003158503 0.001429775</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018716772 0.006206943 0.004464651</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017362627 -0.002226837 -0.001816553</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004903220 -0.000549181 -0.001602396</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002189242 0.005409657 0.003152055</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018501113 0.002386319 0.004676073</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.068731897 -0.035353110 0.010087546</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012311352 0.019904110 0.017288700</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003701939 0.005923134 0.004615116</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.026688583 0.010182202 0.001985276</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010690646 -0.007094935 -0.000095077</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000168975 0.001601317 0.000658277</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000250146 0.000167308 -0.000601520</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001856348 0.000299075 0.000805555</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000547650 -0.000762810 -0.000322005</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002958619 0.004248874 0.003237211</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012424711 -0.002838482 -0.000455620</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.139477740</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.028687548</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1728.35319802677</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1728.35323332319</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000035296423</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1728.35322907820</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004244990</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1728.35323412412</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005045917</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1728.35323412643</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002306</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1728.35323428182</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000155393</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1728.35323429735</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015534</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1728.35323429764</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000286</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1728.35323429775</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000116</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1728.35323429771</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000043</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">-1728.35323430</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.722224222685e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.172876331268e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.171788392077e+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=301063467.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      166442 IEndB=      166442 NGot=   939524096 MDV=   643857450</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   643857450 LenY=   643808609</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=  24310 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="220">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220</array>
                     <array dataType="xsd:string" dictRef="x:label" size="220">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="220">-100.743306 -100.738934 -18.778956 -18.736000 -14.105594 -14.084253 -14.083137 -14.061242 -14.004495 -10.059747 -10.053127 -10.017910 -10.011203 -10.011173 -10.008261 -9.969638 -9.966522 -9.961558 -9.954319 -9.222185 -9.217791 -7.048365 -7.044030 -7.034136 -7.033475 -7.029705 -7.029051 -1.011730 -0.986550 -0.944439 -0.930288 -0.877869 -0.864934 -0.836579 -0.812996 -0.807045 -0.769958 -0.726291 -0.709284 -0.673897 -0.628762 -0.620880 -0.602796 -0.599236 -0.555356 -0.547567 -0.526923 -0.497377 -0.491093 -0.486820 -0.471618 -0.467407 -0.452483 -0.443243 -0.433123 -0.413043 -0.409814 -0.393439 -0.389880 -0.379409 -0.370308 -0.351535 -0.343621 -0.333698 -0.332701 -0.327275 -0.313603 -0.294434 -0.292649 -0.271716 -0.255498 -0.241697 -0.234458 -0.220934 -0.206252 -0.156880 -0.127624 -0.098638 -0.091484 -0.075093 -0.058232 -0.040449 -0.016623 -0.003100 0.037033 0.045567 0.050507 0.070586 0.074754 0.077995 0.098148 0.111001 0.115279 0.129543 0.138126 0.141652 0.158712 0.167812 0.178699 0.186391 0.206036 0.211000 0.221817 0.231389 0.237920 0.242172 0.254157 0.268817 0.278538 0.280750 0.295943 0.301060 0.304374 0.308018 0.317730 0.320618 0.326157 0.331371 0.342972 0.347472 0.351263 0.352587 0.363645 0.375039 0.378443 0.399280 0.401381 0.407432 0.411305 0.423306 0.443994 0.452925 0.455821 0.470523 0.473661 0.483310 0.491324 0.494906 0.511917 0.527976 0.538165 0.556745 0.564150 0.585231 0.588051 0.596693 0.613210 0.621383 0.631015 0.645582 0.666482 0.670420 0.685420 0.688804 0.694133 0.705046 0.706941 0.733219 0.761130 0.762786 0.772830 0.797311 0.804454 0.812393 0.824297 0.836002 0.865301 0.875979 0.891654 0.898803 0.905231 0.923079 0.935338 0.967392 0.976202 1.006135 1.030273 1.043102 1.058845 1.088286 1.120075 1.141265 1.152596 1.178325 1.265176 1.289040 1.371753 1.377833 1.394212 1.402594 1.511020 1.691596 1.745251 5.821713 5.824541 5.858366 5.863425 5.886029 5.923424 8.719026 8.874759 22.214252 22.319031 22.392519 22.468031 22.516574 22.528514 22.581342 22.630452 22.661312 22.720828 31.395392 31.434756 31.442609 31.507656 31.516664 41.514088 41.574140 217.615877 217.788178</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="220">137.016847 137.016863 29.117441 29.116828 22.043966 22.046836 22.043956 22.046106 22.044882 15.959222 15.956228 15.955861 15.955647 15.957242 15.957305 15.953687 15.954859 15.954574 15.952031 21.398310 21.398330 20.478749 20.478691 20.497854 20.498252 20.497938 20.498328 2.508601 1.912265 2.385547 2.105305 1.973095 2.017281 2.084944 2.731513 2.062055 2.071386 1.946733 2.184705 1.924509 1.804880 1.720629 1.721328 1.751283 1.719429 1.554904 1.563667 1.741094 1.631613 1.650644 1.571524 1.785493 1.320823 1.608034 1.622734 1.781397 1.686007 1.581467 1.792893 1.572696 1.544847 2.424991 1.639766 1.709263 1.911658 2.017024 2.294970 2.481998 1.903894 1.658783 1.844666 1.988575 1.929159 1.930119 2.416872 2.528216 2.221306 1.513466 1.817004 2.647312 2.129811 2.060601 2.935138 1.387361 1.725296 1.714563 1.898741 1.543808 2.027999 1.783340 1.344929 2.051357 1.642978 1.882668 2.204354 1.802025 1.905980 2.066592 1.935658 1.360049 1.583409 2.015527 1.486759 1.301137 1.802301 1.425052 1.569441 1.564361 1.657464 1.782961 1.561682 2.158593 1.767801 2.107059 1.857526 1.828995 1.705959 1.991781 1.785490 2.094422 1.707976 1.694322 2.117350 1.568917 2.240637 2.388028 2.192957 2.206877 1.997079 2.348957 2.112239 2.640898 2.471266 2.139165 2.544371 2.406188 2.788479 2.373331 2.376334 2.871762 2.403123 3.000443 2.498578 2.466742 2.672693 2.428094 2.685227 2.946933 2.578925 2.778986 2.578534 2.384699 2.588759 2.733530 2.589634 2.560216 2.597599 2.559670 2.401703 2.500633 2.630884 2.772182 2.589512 2.956627 2.866460 2.654843 2.907674 2.708794 2.822662 2.912688 2.789221 2.878239 2.819456 2.816462 2.775106 3.158179 3.181262 2.875748 2.789783 2.807540 2.995879 3.169611 2.931859 3.457212 3.422930 2.908956 3.955977 3.455127 3.493177 3.911397 4.065022 5.032943 5.164604 16.524591 16.518791 16.514831 16.575144 16.578374 16.511266 34.837331 34.911278 57.407983 57.408529 57.400795 57.407481 57.406751 57.399158 57.393677 57.396543 57.393761 57.383148 80.072798 80.072428 80.071148 80.069222 80.071433 105.844594 105.842626 561.859818 562.048087</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.722224222685D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2835.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-01-24T07:10:39.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="26">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">Cl Cl O O N N N N N C C C C C C C C C C H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">0.053182 0.065008 -0.133767 -0.160743 -0.479025 -0.470427 -0.020826 -0.594838 -0.015495 0.407099 0.457713 -0.178210 -0.375451 -0.430475 0.109119 0.021179 -0.086732 -0.163466 -0.187296 0.351067 0.346973 0.306672 0.269070 0.266388 0.341328 0.301954</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="71">-14.08425 -14.08314 -14.06124 -14.00449 -10.05975 -10.05313 -10.01791 -10.01120 -10.01117 -10.00826 -9.96964 -9.96652 -9.96156 -9.95432 -9.22219 -9.21779 -7.04837 -7.04403 -7.03414 -7.03348 -7.02970 -7.02905 -1.01173 -0.98655 -0.94444 -0.93029 -0.87787 -0.86493 -0.83658 -0.81300 -0.80704 -0.76996 -0.72629 -0.70928 -0.67390 -0.62876 -0.62088 -0.60280 -0.59924 -0.55536 -0.54757 -0.52692 -0.49738 -0.49109 -0.48682 -0.47162 -0.46741 -0.45248 -0.44324 -0.43312 -0.41304 -0.40981 -0.39344 -0.38988 -0.37941 -0.37031 -0.35153 -0.34362 -0.33370 -0.33270 -0.32727 -0.31360 -0.29443 -0.29265 -0.27172 -0.25550 -0.24170 -0.23446 -0.22093 -0.20625 -0.15688</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="144">-0.12762 -0.09864 -0.09148 -0.07509 -0.05823 -0.04045 -0.01662 -0.00310 0.03703 0.04557 0.05051 0.07059 0.07475 0.07799 0.09815 0.11100 0.11528 0.12954 0.13813 0.14165 0.15871 0.16781 0.17870 0.18639 0.20604 0.21100 0.22182 0.23139 0.23792 0.24217 0.25416 0.26882 0.27854 0.28075 0.29594 0.30106 0.30437 0.30802 0.31773 0.32062 0.32616 0.33137 0.34297 0.34747 0.35126 0.35259 0.36365 0.37504 0.37844 0.39928 0.40138 0.40743 0.41130 0.42331 0.44399 0.45293 0.45582 0.47052 0.47366 0.48331 0.49132 0.49491 0.51192 0.52798 0.53817 0.55675 0.56415 0.58523 0.58805 0.59669 0.61321 0.62138 0.63102 0.64558 0.66648 0.67042 0.68542 0.68880 0.69413 0.70505 0.70694 0.73322 0.76113 0.76279 0.77283 0.79731 0.80445 0.81239 0.82430 0.83600 0.86530 0.87598 0.89165 0.89880 0.90523 0.92308 0.93534 0.96739 0.97620 1.00614 1.03027 1.04310 1.05884 1.08829 1.12008 1.14126 1.15260 1.17832 1.26518 1.28904 1.37175 1.37783 1.39421 1.40259 1.51102 1.69160 1.74525 5.82171 5.82454 5.85837 5.86342 5.88603 5.92342 8.71903 8.87476 22.21425 22.31903 22.39252 22.46803 22.51657 22.52851 22.58134 22.63045 22.66131 22.72083 31.39539 31.43476 31.44261 31.50766 31.51666 41.51409 41.57414 217.61588 217.78818</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="220">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                           <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">8   N  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">9   N  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">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>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">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  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  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>
                        </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="220">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="220">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   Cl 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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="220">0.74385 1.22400 0.97495 1.00973 1.09456 0.92403 1.80157 1.78899 1.79662 0.22710 0.22847 0.22796 0.91174 0.74746 0.84367 0.90950 0.69963 0.84411 0.74385 1.22400 0.97490 1.00984 1.09475 0.92115 1.78165 1.80263 1.80292 0.22889 0.22719 0.22739 0.65592 0.92343 0.92466 0.54724 0.93683 0.95561 1.13257 0.85909 0.98194 0.85790 1.07838 1.30286 0.97802 0.23659 0.40160 0.35060 1.13277 0.85883 0.99451 0.94018 1.10313 1.24304 0.92510 0.28566 0.39310 0.33834 1.15903 0.83119 0.81502 0.75790 0.95084 1.02199 1.17260 0.07858 0.22208 0.45416 1.15906 0.83119 0.82287 0.73239 0.99504 0.97934 1.17106 0.19193 0.11912 0.45101 1.15969 0.83039 0.88253 0.71613 1.02551 1.00352 0.92383 0.08869 0.09402 0.30633 1.15905 0.83138 0.81945 0.73206 0.99985 0.95184 1.20753 0.19805 0.18668 0.53266 1.16006 0.82995 0.91823 0.78639 1.07412 0.94486 0.78001 0.17720 0.13161 0.26482 1.17442 0.81405 0.78017 0.21824 0.92824 0.83296 0.78350 -0.03445 -0.05892 0.16985 1.17436 0.81416 0.76148 0.32227 0.82366 0.89449 0.86192 -0.07246 -0.05430 0.00719 1.17424 0.81398 0.75051 0.43982 0.88274 0.85015 0.88575 0.01411 0.04405 0.25124 1.17430 0.81406 0.74543 0.53871 0.90257 0.88559 0.85192 0.07640 0.19795 0.21517 1.17436 0.81409 0.75150 0.55804 0.90835 0.88902 0.82552 0.11045 0.20205 0.19555 1.17443 0.81441 0.78447 0.16224 0.86920 0.85136 0.81161 0.17893 0.01154 0.17115 1.17451 0.81407 0.78825 0.28087 0.88758 0.85099 0.75817 0.08763 0.14750 0.18054 1.17446 0.81392 0.74152 0.68397 0.92206 0.79810 0.82433 -0.04794 0.03356 0.10299 1.17440 0.81408 0.75698 0.51710 0.92885 0.86137 0.82061 0.03684 0.07833 0.17262 1.17443 0.81397 0.73992 0.68255 0.77483 0.90066 0.87875 -0.04595 0.07523 0.14792 0.45713 0.17789 0.48609 0.16859 0.50949 0.18373 0.51062 0.22218 0.50904 0.22255 0.48132 0.15410 0.49144 0.18963</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="26">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">Cl Cl O O N N N N N C C C C C C C C C C H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">0.002049 0.017178 -0.179548 -0.214668 -0.463376 -0.453021 -0.030655 -0.618549 -0.067264 0.391954 0.467235 -0.106598 -0.402110 -0.428922 0.170669 0.029885 -0.046977 -0.161186 -0.142303 0.364980 0.345324 0.306773 0.267198 0.268417 0.364586 0.318930</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">-3.45398430e+00 -2.02487660e+00 8.83161679e-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">-8.7792 -5.1467 2.2448</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">10.4212</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-176.4525 -111.5335 -120.9961</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-22.4100 -2.5275 1.8423</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-40.1251 24.7939 15.3312 -22.4100 -2.5275 1.8423</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">8.8597 -46.5606 -17.8090 48.2541 -3.0524 17.2466 71.1707 25.7865 17.7817 -9.8223</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-9604.9263 -1629.7766 -412.4316 -514.5114 -120.8901 -540.6423 -118.3773 -79.0481 -91.7552 -1760.1642 -1436.6901 -365.0362 8.3465 -14.6538 -90.1088</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">-1728.3532343</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.872E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.854E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-29.8320352,18.4336544,11.3983808,-16.6612797,-1.8791131,1.3696711</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C10H7Cl2N5O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-3.4539843 -2.0248766 0.8831617</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="-3.85941188"
                        y3="-2.11392006"
                        z3="-1.40451339">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000021071 0.000062031 0.000043051</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000064084 0.000019850 -0.000001495</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000077272 -0.000034398 0.000007254</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000075879 0.000062073 -0.000030331</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000063268 0.000012327 -0.000009565</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000026556 0.000033456 -0.000046261</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000023965 -0.000055532 -0.000043517</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000012619 0.000027498 -0.000017624</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000018899 -0.000252840 0.000046817</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000068780 -0.000074597 0.000021401</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000122111 -0.000019403 0.000060604</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000035630 0.000279464 -0.000010224</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000025046 -0.000011328 -0.000038277</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000047993 0.000000017 -0.000018031</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000060341 0.000015636 0.000115209</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000105500 0.000022439 -0.000024657</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000043011 -0.000059114 -0.000034298</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000037654 0.000000959 0.000014439</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000045517 -0.000014217 0.000011173</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000012802 0.000009487 -0.000040098</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000011355 -0.000008197 0.000002979</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000000173 0.000013121 0.000007019</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000006848 0.000001290 -0.000004617</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000011285 0.000004699 0.000000416</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000017553 -0.000020354 -0.000007074</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000001317 -0.000014369 -0.000004291</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-5.90895827"
                        y3="-0.25217253"
                        z3="0.38124665"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.78878965"
                        y3="0.40007526"
                        z3="-0.03007313"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.35073538"
                        y3="2.95522004"
                        z3="-0.22740014"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.00008873"
                        y3="1.06341836"
                        z3="0.17189018"/>
                  <atom elementType="N"
                        id="a6"
                        x3="0.98204315"
                        y3="-1.11719644"
                        z3="0.34762889"/>
                  <atom elementType="N"
                        id="a7"
                        x3="3.37547408"
                        y3="-1.44821461"
                        z3="0.22117456"/>
                  <atom elementType="N"
                        id="a8"
                        x3="1.94015397"
                        y3="-3.27248991"
                        z3="0.52797111"/>
                  <atom elementType="N"
                        id="a9"
                        x3="2.29623644"
                        y3="2.23135391"
                        z3="-0.0806755"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.10223431"
                        y3="0.24715834"
                        z3="0.16974794"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.37265739"
                        y3="0.71712361"
                        z3="0.21195213"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.39870521"
                        y3="0.82746771"
                        z3="0.03229836"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.88533252"
                        y3="-0.3884157"
                        z3="-0.52070811"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.26511865"
                        y3="1.53345927"
                        z3="0.95665442"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.15726176"
                        y3="-1.92135629"
                        z3="0.35810889"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.61415789"
                        y3="-0.03695895"
                        z3="0.06873654"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.26033596"
                        y3="-0.6902386"
                        z3="-0.46170465"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.63943741"
                        y3="1.2350562"
                        z3="0.98416816"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.14407075"
                        y3="0.1133083"
                        z3="0.2894351"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.31893647"
                        y3="2.05720326"
                        z3="0.12685499"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.06174774"
                        y3="-1.51958487"
                        z3="0.54595183"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.24613224"
                        y3="-0.9634654"
                        z3="-1.19755004"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.87983694"
                        y3="2.38996083"
                        z3="1.51845141"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.32846165"
                        y3="1.86076994"
                        z3="1.55829863"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.77119062"
                        y3="-3.85995481"
                        z3="0.55300633"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.01919926"
                        y3="-3.70240783"
                        z3="0.56284984"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">293.0452999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H7Cl2N5O2/c11-5-2-1-4(3-6(5)12)14-8-7(17-19)9(18)16-10(13)15-8/h1-3,14-15H,13H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,18,13,11,19,17,12,10,16,15,2,1,8,5,6,7,9,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.2,17.2,18.1,19.1/rA:26ClClO1O1NNN2NN2C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;;;s4;s5s6;s5;s9s10;s11;s11;s6s7s8;s3s7s12;s1s13;s14;s2s17s18;s5;s6;s13;s14;s18;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2024</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000244637</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">24-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">72</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C10H7Cl2N5O2)]</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="-3.85941"
                        y3="-2.11392"
                        z3="-1.40451"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-5.90896"
                        y3="-0.25217"
                        z3="0.38125"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.78879"
                        y3="0.40008"
                        z3="-0.03007"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.35074"
                        y3="2.95522"
                        z3="-0.2274"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.00009"
                        y3="1.06342"
                        z3="0.17189"/>
                  <atom elementType="N"
                        id="a6"
                        x3="0.98204"
                        y3="-1.1172"
                        z3="0.34763"/>
                  <atom elementType="N"
                        id="a7"
                        x3="3.37547"
                        y3="-1.44822"
                        z3="0.22118"/>
                  <atom elementType="N"
                        id="a8"
                        x3="1.94015"
                        y3="-3.27249"
                        z3="0.52797"/>
                  <atom elementType="N"
                        id="a9"
                        x3="2.29624"
                        y3="2.23135"
                        z3="-0.08068"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.10223"
                        y3="0.24716"
                        z3="0.16975"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.37266"
                        y3="0.71712"
                        z3="0.21195"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.39871"
                        y3="0.82747"
                        z3="0.0323"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.88533"
                        y3="-0.38842"
                        z3="-0.52071"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.26512"
                        y3="1.53346"
                        z3="0.95665"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.15726"
                        y3="-1.92136"
                        z3="0.35811"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.61416"
                        y3="-0.03696"
                        z3="0.06874"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.26034"
                        y3="-0.69024"
                        z3="-0.46171"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.63944"
                        y3="1.23506"
                        z3="0.98417"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.14407"
                        y3="0.11331"
                        z3="0.28944"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.31894"
                        y3="2.0572"
                        z3="0.12686"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.06175"
                        y3="-1.51959"
                        z3="0.54595"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.24613"
                        y3="-0.96347"
                        z3="-1.19755"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.87984"
                        y3="2.38996"
                        z3="1.51845"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.32846"
                        y3="1.86077"
                        z3="1.5583"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.77119"
                        y3="-3.85996"
                        z3="0.55301"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.0192"
                        y3="-3.70241"
                        z3="0.56285"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
               </bondArray>
               <formula concise="C10H7Cl2N5O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">293.0452999999998</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/C10H7Cl2N5O2/c11-5-2-1-4(3-6(5)12)14-8-7(17-19)9(18)16-10(13)15-8/h1-3,14-15H,13H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,18,13,11,19,17,12,10,16,15,2,1,8,5,6,7,9,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.2,17.2,18.1,19.1/rA:26ClClO1O1NNN2NN2C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;;;s4;s5s6;s5;s9s10;s11;s11;s6s7s8;s3s7s12;s1s13;s14;s2s17s18;s5;s6;s13;s14;s18;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4798.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=000244637-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000244637</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">35 35 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">3 3 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">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">0.000327 0.000077 0.071567 0.025852</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">-8.636516e-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">1550.5105203957</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">220</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">508</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">220</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">76</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">76</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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="-3.859412"
                                 y3="-2.11392"
                                 z3="-1.404513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-5.908958"
                                 y3="-0.252173"
                                 z3="0.381247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.78879"
                                 y3="0.400075"
                                 z3="-0.030073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.350735"
                                 y3="2.95522"
                                 z3="-0.2274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.000089"
                                 y3="1.063418"
                                 z3="0.17189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.982043"
                                 y3="-1.117196"
                                 z3="0.347629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="3.375474"
                                 y3="-1.448215"
                                 z3="0.221175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="1.940154"
                                 y3="-3.27249"
                                 z3="0.527971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="2.296236"
                                 y3="2.231354"
                                 z3="-0.080676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.102234"
                                 y3="0.247158"
                                 z3="0.169748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.372657"
                                 y3="0.717124"
                                 z3="0.211952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.398705"
                                 y3="0.827468"
                                 z3="0.032298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.885333"
                                 y3="-0.388416"
                                 z3="-0.520708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.265119"
                                 y3="1.533459"
                                 z3="0.956654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.157262"
                                 y3="-1.921356"
                                 z3="0.358109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.614158"
                                 y3="-0.036959"
                                 z3="0.068737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.260336"
                                 y3="-0.690239"
                                 z3="-0.461705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.639437"
                                 y3="1.235056"
                                 z3="0.984168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.144071"
                                 y3="0.113308"
                                 z3="0.289435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.318936"
                                 y3="2.057203"
                                 z3="0.126855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.061748"
                                 y3="-1.519585"
                                 z3="0.545952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.246132"
                                 y3="-0.963465"
                                 z3="-1.19755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.879837"
                                 y3="2.389961"
                                 z3="1.518451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.328462"
                                 y3="1.86077"
                                 z3="1.558299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.771191"
                                 y3="-3.859955"
                                 z3="0.553006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.019199"
                                 y3="-3.702408"
                                 z3="0.56285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                        </bondArray>
                        <formula concise="C10H7Cl2N5O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">293.0452999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H7Cl2N5O2/c11-5-2-1-4(3-6(5)12)14-8-7(17-19)9(18)16-10(13)15-8/h1-3,14-15H,13H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,18,13,11,19,17,12,10,16,15,2,1,8,5,6,7,9,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.2,17.2,18.1,19.1/rA:26ClClO1O1NNN2NN2C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;;;s4;s5s6;s5;s9s10;s11;s11;s6s7s8;s3s7s12;s1s13;s14;s2s17s18;s5;s6;s13;s14;s18;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 3.294796 0.000000 9.110469 10.725503 0.000000 8.892019 9.818337 2.938657 0.000000 5.241781 6.057346 4.838643 3.868485 0.000000 5.244344 6.945163 4.115348 4.746149 2.397956 0.000000 7.445106 9.362522 2.340249 4.426293 4.207607 2.419520 0.000000 6.221876 8.411445 4.681226 6.429984 4.763480 2.365543 2.341420 0.000000 7.650226 8.585248 3.093375 1.287431 2.588466 3.622614 3.846439 5.548833 0.000000 5.715848 7.032132 3.695133 3.542186 1.371499 1.381141 2.836292 3.635706 2.329246 0.000000 4.100210 4.641791 6.174344 5.245239 1.416318 2.987934 5.218575 5.195345 3.979862 2.519471 0.000000 7.062593 8.384787 2.428798 2.345449 2.414232 2.426537 2.483644 4.155191 1.412147 1.427056 3.777251 0.000000 2.766851 4.125729 6.738424 6.219513 2.478372 3.083338 5.417532 4.904280 4.954023 3.131492 1.421916 4.487446 0.000000 4.628202 4.098431 7.212200 5.912800 2.442941 4.235675 6.422429 6.400409 4.729595 3.689561 1.420378 4.806674 2.453658 0.000000 6.272502 8.237148 3.530533 5.054522 3.687404 1.424052 1.314022 1.378968 4.178139 2.418888 4.409452 2.778575 4.411893 5.643709 0.000000 7.895472 9.530672 1.257188 3.018315 3.779281 2.858797 1.439393 3.671763 2.627639 2.529958 5.045540 1.491941 5.542145 6.149838 2.399424 0.000000 1.809598 2.813835 8.134096 7.553180 3.755946 4.339942 6.713779 5.890040 6.289386 4.506602 2.449044 5.879814 1.408975 2.819048 5.615880 6.925808 0.000000 4.119445 2.779584 8.529999 7.299957 3.733015 5.224591 7.549244 7.187345 6.112178 4.911483 2.450074 6.126283 2.824393 1.406610 6.629978 7.420962 2.437422 0.000000 2.812656 1.804669 8.943172 8.032167 4.253303 5.272056 7.680272 6.966945 6.789746 5.249377 2.837487 6.586658 2.451521 2.447952 6.622037 7.762822 1.410988 1.412667 0.000000 6.099340 6.647149 4.769727 3.181782 1.044653 3.250425 4.651804 5.585237 1.995774 1.972729 2.159755 2.417980 3.355472 2.764094 4.388833 3.904789 4.550388 4.132751 4.870687 0.000000 4.419620 6.105964 5.134377 5.607084 2.610676 1.023812 3.330368 2.569321 4.410798 2.084591 2.678048 3.351696 2.491672 3.860578 2.141935 3.878857 3.569234 4.634528 4.518966 3.610429 0.000000 2.862798 4.973981 6.296231 6.117881 2.745303 2.715875 4.858704 4.296678 4.899250 2.974884 2.197063 4.243207 1.094246 3.451602 3.862735 5.107281 2.161744 3.914243 3.430541 3.650743 2.249360 0.000000 5.722533 4.950548 7.129387 5.543140 2.665908 4.675610 6.635723 6.901937 4.474589 3.911950 2.182328 4.791237 3.446386 1.094374 6.019304 6.178640 3.913365 2.171510 3.438079 2.623332 4.472142 4.361618 0.000000 4.979601 2.889281 9.369143 7.959686 4.614570 6.207694 8.490460 8.167465 6.834486 5.833033 3.443452 6.975039 3.917906 2.174050 7.603259 8.300927 3.424756 1.093572 2.167404 4.866819 5.632547 5.007171 2.505473 0.000000 7.130597 9.401626 4.749583 6.884150 5.662496 3.281152 2.508338 1.018020 6.142571 4.449796 6.183643 4.730943 5.906578 7.390282 2.042807 3.944668 6.888836 8.200073 7.979796 6.419339 3.580288 5.252903 7.850197 9.172916 0.000000 5.494966 7.741864 5.602833 7.098209 4.889226 2.594421 3.278744 1.016958 6.103645 3.969949 5.037496 4.764903 4.537945 6.193233 2.123500 4.518128 5.332663 6.801393 6.426025 5.818383 2.383635 3.966427 6.814290 7.780575 1.759089 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C10H7Cl2N5O2</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="-3.47529"
                                 y3="1.816227"
                                 z3="1.121211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-5.307771"
                                 y3="-0.446236"
                                 z3="-0.421175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="5.392525"
                                 y3="-0.060416"
                                 z3="0.204304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.18224"
                                 y3="-2.686602"
                                 z3="0.727816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.687792"
                                 y3="-1.178252"
                                 z3="0.0358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.476578"
                                 y3="1.039662"
                                 z3="-0.42122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="3.827469"
                                 y3="1.601254"
                                 z3="-0.311654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="2.243979"
                                 y3="3.229803"
                                 z3="-0.879666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="3.071607"
                                 y3="-2.087917"
                                 z3="0.47179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.71287"
                                 y3="-0.272039"
                                 z3="-0.059066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.708866"
                                 y3="-0.96692"
                                 z3="-0.067364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.051952"
                                 y3="-0.708251"
                                 z3="0.171299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.335158"
                                 y3="0.175223"
                                 z3="0.502825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.507107"
                                 y3="-1.953276"
                                 z3="-0.705632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.575801"
                                 y3="1.938906"
                                 z3="-0.526069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.186528"
                                 y3="0.250665"
                                 z3="0.033071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.729661"
                                 y3="0.339934"
                                 z3="0.38688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.901389"
                                 y3="-1.787672"
                                 z3="-0.789908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.520189"
                                 y3="-0.633868"
                                 z3="-0.259389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.09228"
                                 y3="-2.123903"
                                 z3="0.218646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.529329"
                                 y3="1.326433"
                                 z3="-0.683275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.766071"
                                 y3="0.891332"
                                 z3="1.103409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.033893"
                                 y3="-2.838442"
                                 z3="-1.141755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.518093"
                                 y3="-2.544602"
                                 z3="-1.282487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.020037"
                                 y3="3.881903"
                                 z3="-0.973813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.289663"
                                 y3="3.565509"
                                 z3="-0.983521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                        </bondArray>
                        <formula concise="C10H7Cl2N5O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">293.0452999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H7Cl2N5O2/c11-5-2-1-4(3-6(5)12)14-8-7(17-19)9(18)16-10(13)15-8/h1-3,14-15H,13H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,18,13,11,19,17,12,10,16,15,2,1,8,5,6,7,9,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.2,17.2,18.1,19.1/rA:26ClClO1O1NNN2NN2C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;;;s4;s5s6;s5;s9s10;s11;s11;s6s7s8;s3s7s12;s1s13;s14;s2s17s18;s5;s6;s13;s14;s18;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6117264 0.1419149 0.1210732</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 9316 NPrTT= 47389 LenC2= 7785 LenP2D= 25020.</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= 220 RedAO= T EigKep= 5.62D-04 NBF= 220</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220</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= 211 211 211 211 211 MxSgAt= 26 MxSgA2= 26.</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">-1727.95140432828</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1727.77191309731</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.179491230966</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1727.01053089293</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.761382204384</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1727.17252491038</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.161994017452</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1728.17166799189</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.999143081508</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1728.22776232487</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.056094332981</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1728.34007674428</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.112314419416</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1728.34903000636</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008953262072</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1728.35236101904</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003331012689</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1728.35282952457</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000468505526</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1728.35288282420</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000053299633</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1728.35295945249</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000076628282</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1728.35302251873</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000063066245</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1728.35303917793</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016659199</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1728.35304202475</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002846820</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1728.35318334152</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000141316766</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1728.35318354023</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000198712</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1728.35318336384</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000176391</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1728.35318359503</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000231189</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1728.35318364387</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000048849</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1728.35318364752</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003650</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1728.35318364773</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000204</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1728.35318364775</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1728.35318364777</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000026</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1728.35318365</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">24</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.722224516082e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.172877217404e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.171788997278e+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=301063823.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      166798 IEndB=      166798 NGot=   939524096 MDV=   643857094</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   643857094 LenY=   643808253</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=  24310 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=    26.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     27 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=11111111111111111111111111</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= 939523612 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=300905082.</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= 24310 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 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 0 Test12= 1.35D-14 1.23D-09 XBig12= 1.22D+03 1.81D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 78 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 1 Test12= 1.35D-14 1.23D-09 XBig12= 4.21D+02 3.27D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 2 Test12= 1.35D-14 1.23D-09 XBig12= 3.17D+00 2.03D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 3 Test12= 1.35D-14 1.23D-09 XBig12= 4.99D-03 6.49D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 4 Test12= 1.35D-14 1.23D-09 XBig12= 2.29D-06 1.05D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">24 vectors produced by pass 5 Test12= 1.35D-14 1.23D-09 XBig12= 2.46D-10 1.25D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.35D-14 1.23D-09 XBig12= 4.08D-14 3.30D-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 414 with 81 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 199.97 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">322.542 -24.314 192.290 16.583 3.135 85.087</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">671.710 -137.894 433.667 67.926 -3.128 150.433</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">PT1743.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-01-24T07:18:05.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="76">-100.74330 -100.73893 -18.77896 -18.73600 -14.10558 -14.08425 -14.08314 -14.06123 -14.00448 -10.05973 -10.05312 -10.01790 -10.01120 -10.01117 -10.00826 -9.96963 -9.96651 -9.96155 -9.95431 -9.22218 -9.21778 -7.04836 -7.04402 -7.03413 -7.03347 -7.02970 -7.02904 -1.01173 -0.98654 -0.94444 -0.93029 -0.87786 -0.86493 -0.83657 -0.81299 -0.80704 -0.76996 -0.72629 -0.70928 -0.67389 -0.62876 -0.62088 -0.60279 -0.59923 -0.55535 -0.54756 -0.52692 -0.49737 -0.49109 -0.48682 -0.47162 -0.46740 -0.45248 -0.44324 -0.43312 -0.41304 -0.40981 -0.39344 -0.38988 -0.37941 -0.37031 -0.35153 -0.34362 -0.33369 -0.33270 -0.32727 -0.31360 -0.29443 -0.29264 -0.27171 -0.25550 -0.24169 -0.23445 -0.22093 -0.20625 -0.15688</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="144">-0.12762 -0.09864 -0.09148 -0.07509 -0.05823 -0.04044 -0.01662 -0.00309 0.03704 0.04558 0.05051 0.07059 0.07476 0.07801 0.09816 0.11101 0.11529 0.12955 0.13813 0.14166 0.15873 0.16782 0.17870 0.18644 0.20608 0.21105 0.22186 0.23147 0.23800 0.24219 0.25417 0.26883 0.27856 0.28078 0.29596 0.30107 0.30441 0.30803 0.31777 0.32065 0.32620 0.33138 0.34301 0.34747 0.35130 0.35265 0.36366 0.37504 0.37844 0.39928 0.40138 0.40744 0.41133 0.42332 0.44400 0.45292 0.45582 0.47054 0.47367 0.48330 0.49134 0.49491 0.51191 0.52798 0.53819 0.55676 0.56416 0.58523 0.58804 0.59669 0.61324 0.62140 0.63101 0.64559 0.66648 0.67043 0.68541 0.68883 0.69415 0.70506 0.70697 0.73322 0.76117 0.76279 0.77283 0.79732 0.80444 0.81242 0.82430 0.83601 0.86531 0.87600 0.89167 0.89881 0.90524 0.92307 0.93534 0.96739 0.97624 1.00619 1.03027 1.04310 1.05884 1.08828 1.12011 1.14130 1.15266 1.17834 1.26520 1.28905 1.37182 1.37784 1.39424 1.40258 1.51099 1.69158 1.74524 5.82172 5.82454 5.85837 5.86343 5.88603 5.92342 8.71903 8.87476 22.21426 22.31904 22.39253 22.46804 22.51658 22.52851 22.58135 22.63046 22.66132 22.72083 31.39540 31.43477 31.44261 31.50766 31.51667 41.51409 41.57413 217.61588 217.78818</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="26">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="26">Cl Cl O O N N N N N C C C C C C C C C C H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="26">0.002006 0.017178 -0.179517 -0.214671 -0.463328 -0.453144 -0.030765 -0.618608 -0.067267 0.392063 0.467198 -0.106668 -0.402181 -0.428803 0.170884 0.029860 -0.046856 -0.161306 -0.142233 0.364987 0.345307 0.306784 0.267128 0.268446 0.364582 0.318924</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="19">Cl Cl O O N N N N N C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="19">0.002006 0.017178 -0.179517 -0.214671 -0.098341 -0.107838 -0.030765 0.064898 -0.067267 0.392063 0.467198 -0.106668 -0.095397 -0.161675 0.170884 0.029860 -0.046856 0.107140 -0.142233</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">-3.59751073e+00 1.56562161e+00 -1.19063842e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.22541854e+02 -2.43138009e+01 1.92290190e+02 1.65828732e+01 3.13492718e+00 8.50871251e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-6.1048 0.0018 0.0026 0.0028 0.4969 4.7389 25.5629 32.7463 47.2391</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="72">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="72">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="72">25.5506 32.7430 47.2368 49.6569 107.2099 149.3632 164.0657 169.5098 184.6570 191.1008 210.0901 235.5773 248.5750 261.4011 313.8099 328.9540 336.8748 379.9109 398.0690 426.8948 441.0161 446.4464 515.7073 538.5769 550.3649 563.3870 595.7581 627.9058 644.6508 648.0950 676.4462 687.1296 692.8785 729.2906 748.2365 763.5387 821.1033 843.2329 882.9136 893.8477 954.4582 960.2366 976.4471 1000.2842 1113.5534 1122.2741 1142.6454 1151.6954 1204.4639 1238.4971 1254.5245 1305.5376 1351.9006 1354.5044 1378.5117 1393.3080 1424.6292 1473.0284 1504.7483 1558.1370 1594.4849 1597.6851 1602.7730 1609.2045 1665.3274 3156.5162 3158.8768 3178.7553 3193.9945 3498.3559 3545.0869 3695.4082</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="72">8.9522 11.0467 10.0632 8.5942 7.1713 10.3738 8.6531 7.9104 11.7455 8.9467 6.5602 5.9119 5.8701 1.3742 7.1978 7.6694 4.5418 8.6338 10.9388 6.7363 3.5473 6.6864 6.8800 8.7274 1.1665 5.2206 1.2766 6.7864 7.6122 5.3307 5.9642 8.1784 5.1258 4.6855 8.1901 10.7591 1.3939 1.3247 1.5380 3.1495 1.3736 6.1759 2.2142 4.9872 2.7380 2.8140 1.6201 3.0226 6.3665 1.7707 1.4386 1.8564 5.4985 10.0084 4.5894 4.6367 2.3385 3.3586 5.6507 7.5494 8.2003 4.6600 2.4786 1.7342 4.3214 1.0899 1.0921 1.0970 1.0751 1.0777 1.0457 1.1052</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="72">0.0034 0.0070 0.0132 0.0125 0.0486 0.1364 0.1372 0.1339 0.2360 0.1925 0.1706 0.1933 0.2137 0.0553 0.4176 0.4890 0.3037 0.7342 1.0213 0.7233 0.4065 0.7852 1.0781 1.4915 0.2082 0.9763 0.2670 1.5765 1.8638 1.3192 1.6079 2.2751 1.4499 1.4683 2.7016 3.6956 0.5537 0.5549 0.7064 1.4826 0.7373 3.3551 1.2438 2.9400 2.0003 2.0882 1.2463 2.3622 5.4418 1.6002 1.3340 1.8642 5.9208 10.8187 5.1384 5.3034 2.7964 4.2936 7.5385 10.7987 12.2835 7.0084 3.7515 2.6459 7.0612 6.3979 6.4208 6.5311 6.4623 7.7712 7.7434 8.8925</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="72">5.7069 6.6508 0.9721 3.8590 3.2933 5.3259 0.7066 0.3591 2.2587 2.7501 2.1180 2.6237 6.1789 50.9642 0.5208 5.7654 3.1812 0.7858 0.5188 7.7451 24.6622 17.8290 1.0212 17.6700 281.8138 5.5934 63.2083 23.4861 4.4119 11.7690 2.2225 5.9554 9.2551 1.8352 15.7376 17.6951 22.4862 112.8603 15.1542 25.1427 0.1569 29.8246 3.2624 26.7236 54.2074 76.8880 0.8118 9.6219 186.5730 30.6895 9.0895 123.7014 64.7227 169.7988 79.2677 5.6148 62.5887 162.7465 297.9913 52.1790 571.0726 497.3152 334.1074 187.4742 493.4151 1.5348 3.2028 0.4302 202.1668 40.3961 112.5991 50.9728</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="26">17 17 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="5616">0.05 -0.12 0.25 0.03 0.12 -0.07 -0.03 0.09 0.16 0.02 0.07 0.20 0.00 -0.06 -0.04 -0.03 -0.07 -0.11 -0.05 0.00 -0.09 -0.07 -0.09 -0.27 0.02 0.03 0.12 -0.01 -0.04 -0.04 0.00 -0.03 -0.05 -0.01 0.01 0.04 0.02 -0.08 0.07 -0.01 0.06 -0.18 -0.05 -0.05 -0.16 -0.03 0.04 0.05 0.03 -0.04 0.07 0.00 0.10 -0.18 0.02 0.05 -0.06 0.00 -0.04 0.02 -0.04 -0.10 -0.11 0.04 -0.16 0.14 -0.02 0.10 -0.27 -0.01 0.18 -0.28 -0.08 -0.07 -0.30 -0.07 -0.13 -0.38 0.06 0.02 -0.05 -0.06 -0.10 0.27 -0.03 0.03 0.41 -0.09 -0.02 0.02 0.00 0.02 -0.29 0.05 0.03 -0.15 0.04 0.02 0.14 0.12 0.03 -0.06 -0.06 0.00 -0.08 0.01 0.02 -0.16 -0.01 0.03 -0.22 -0.02 0.01 -0.02 0.03 0.04 -0.20 -0.05 0.01 -0.13 0.07 0.03 -0.02 0.00 0.02 0.19 0.01 0.01 -0.07 -0.06 -0.03 0.00 -0.03 -0.03 0.04 -0.02 0.01 -0.29 0.08 0.05 -0.24 0.07 0.07 -0.27 -0.07 0.00 -0.16 -0.09 -0.05 0.08 0.14 0.02 0.04 0.14 0.03 -0.22 0.02 0.05 -0.04 0.03 0.06 -0.08 -0.04 0.15 0.39 0.10 -0.08 -0.43 0.00 -0.03 0.12 -0.05 -0.02 0.11 -0.05 0.01 -0.04 -0.07 -0.08 -0.20 0.06 -0.06 -0.22 -0.01 -0.02 0.08 0.00 -0.05 0.13 0.01 -0.01 -0.02 0.00 -0.02 0.09 0.00 -0.06 0.14 -0.06 -0.03 -0.05 -0.03 0.05 0.13 0.01 0.00 0.04 0.01 -0.03 0.10 0.01 0.01 0.03 0.02 -0.04 0.04 -0.08 -0.02 0.23 -0.01 -0.03 0.10 -0.01 -0.08 0.18 0.01 -0.03 0.10 -0.08 -0.08 -0.28 -0.08 -0.13 -0.36 0.21 0.08 -0.10 0.03 0.13 0.03 -0.04 0.11 -0.06 0.11 0.08 0.08 0.01 -0.16 -0.11 -0.10 -0.12 -0.06 -0.15 0.06 0.12 -0.26 -0.01 0.19 0.07 -0.01 0.02 -0.03 -0.11 -0.06 0.01 -0.14 -0.04 -0.01 -0.02 -0.02 0.07 -0.10 -0.05 -0.06 -0.12 0.01 -0.17 -0.02 0.08 -0.07 0.06 0.00 0.09 -0.02 -0.03 -0.06 -0.05 0.05 0.02 0.01 0.02 0.02 -0.14 -0.10 -0.09 -0.19 -0.15 0.12 -0.12 -0.07 -0.13 -0.16 0.02 -0.11 -0.03 0.09 -0.32 0.06 0.27 -0.29 -0.07 0.25 0.00 0.07 -0.10 -0.02 -0.09 0.18 0.01 0.02 -0.04 0.11 -0.02 -0.06 -0.01 -0.04 0.16 -0.03 -0.06 0.15 -0.04 -0.03 -0.04 -0.11 -0.08 -0.04 0.07 -0.04 0.05 0.01 -0.05 0.14 0.01 0.03 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</module>
