<?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-KIMIK2071</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000278391</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">25-Mar-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="1.3450"
                        y3="-4.62129"
                        z3="-0.18434"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-7.00911"
                        y3="2.7207"
                        z3="0.18756"/>
                  <atom elementType="O"
                        id="a3"
                        x3="5.35391"
                        y3="1.46791"
                        z3="0.11596"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.40827"
                        y3="1.99573"
                        z3="-0.96848"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.85482"
                        y3="0.05087"
                        z3="-0.01241"/>
                  <atom elementType="N"
                        id="a6"
                        x3="1.52035"
                        y3="-0.07399"
                        z3="-0.06806"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-1.03124"
                        y3="-2.79887"
                        z3="-0.13022"/>
                  <atom elementType="N"
                        id="a8"
                        x3="3.89341"
                        y3="-0.19029"
                        z3="-0.1555"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.02928"
                        y3="-0.58024"
                        z3="-0.01719"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.19922"
                        y3="-2.16381"
                        z3="-0.11363"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.30234"
                        y3="-0.72714"
                        z3="-0.06951"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.26007"
                        y3="0.23682"
                        z3="0.04102"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.63366"
                        y3="-0.82951"
                        z3="-0.12569"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.41701"
                        y3="-2.91655"
                        z3="-0.14707"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.10988"
                        y3="-2.03523"
                        z3="-0.0884"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.62794"
                        y3="-2.27421"
                        z3="-0.14952"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.37984"
                        y3="-0.22161"
                        z3="0.75749"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.30394"
                        y3="1.48168"
                        z3="-0.61255"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-5.54384"
                        y3="0.54681"
                        z3="0.80634"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.4661"
                        y3="2.25511"
                        z3="-0.5717"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-5.5696"
                        y3="1.77309"
                        z3="0.13546"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.09491"
                        y3="1.19884"
                        z3="-0.3914"/>
                  <atom elementType="C"
                        id="a23"
                        x3="5.84189"
                        y3="2.84505"
                        z3="-0.09639"/>
                  <atom elementType="C"
                        id="a24"
                        x3="7.2055"
                        y3="2.8363"
                        z3="0.55582"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.0887"
                        y3="-2.53047"
                        z3="-0.12121"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.56488"
                        y3="-2.82863"
                        z3="-0.1866"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.34326"
                        y3="-1.17229"
                        z3="1.29072"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.41995"
                        y3="1.84803"
                        z3="-1.14553"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.70657"
                        y3="-0.73058"
                        z3="0.16395"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-6.41614"
                        y3="0.19953"
                        z3="1.36047"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.5074"
                        y3="3.22021"
                        z3="-1.07834"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.86899"
                        y3="3.02505"
                        z3="-1.18486"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.12187"
                        y3="3.5295"
                        z3="0.38587"/>
                  <atom elementType="H"
                        id="a34"
                        x3="7.68362"
                        y3="3.82161"
                        z3="0.48541"/>
                  <atom elementType="H"
                        id="a35"
                        x3="7.14066"
                        y3="2.56912"
                        z3="1.62038"/>
                  <atom elementType="H"
                        id="a36"
                        x3="7.87456"
                        y3="2.10196"
                        z3="0.08622"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a33" order="S"/>
                  <bond atomRefs2="a23 a32" order="S"/>
                  <bond atomRefs2="a24 a35" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a24 a34" order="S"/>
               </bondArray>
               <formula concise="C16H12Cl2N4O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">351.1027999999998</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/C16H12Cl2N4O2/c1-2-24-16(23)22-13-7-11(18)14-15(21-13)20-12(8-19-14)9-3-5-10(17)6-4-9/h3-8,22H,2H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,23,17,18,19,20,16,15,12,21,14,9,13,10,11,22,2,1,7,5,6,8,4,3/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,20.2,21.2,23.1/rA:36ClClOO1N2N2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;;;s5;s7;s5s6s10;s9;s6s8;s1s10;s7s9;s13s14;s12;s12;s17;s18;s2s19s20;s3s4s8;s3;s23;s15;s16;s17;s18;s8;s19;s20;s23;s23;s24;s24;s24;/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-30145.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=000278391.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000278391</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">35 35 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">3 3 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="38">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">1 2 3 3 4 5 5 6 6 7 7 8 8 8 9 9 10 10 12 12 13 14 15 16 17 17 18 18 19 19 20 20 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">14 21 22 23 22 9 11 11 13 10 15 13 22 29 12 15 11 14 17 18 16 16 25 26 19 27 20 28 21 30 21 31 24 32 33 34 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="38">1.7067 1.7242 1.3838 1.4764 1.1998 1.3333 1.3955 1.3821 1.3467 1.3848 1.3223 1.413 1.4234 1.0272 1.4785 1.459 1.441 1.432 1.4062 1.4067 1.4449 1.3708 1.0975 1.0893 1.3956 1.0906 1.3966 1.0953 1.398 1.0902 1.3965 1.0908 1.5116 1.1036 1.1043 1.0974 1.0995 1.0988</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="61">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">22 9 11 10 13 13 22 5 5 12 7 7 11 5 5 6 9 9 17 6 6 8 1 1 10 7 7 9 13 13 14 12 12 19 12 12 20 17 17 21 18 18 21 2 2 19 3 3 4 3 3 3 24 24 32 23 23 23 34 34 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">3 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="61">23 11 13 15 22 29 29 12 15 15 11 14 14 6 10 10 17 18 18 8 16 16 10 16 16 9 25 25 14 26 26 19 27 27 20 28 28 21 30 30 21 31 31 19 20 20 4 8 8 24 32 33 32 33 33 34 35 36 35 36 36</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="61">115.4264 117.7987 117.6061 117.3624 124.8362 117.469 116.9233 118.137 121.3924 120.4688 121.41 120.9493 117.6399 117.8554 119.8493 122.2921 120.1862 119.7842 120.0269 118.9573 123.9433 117.0977 119.3193 120.3514 120.3292 122.1698 117.7758 120.0505 118.1637 120.4009 121.4262 120.1648 120.4362 119.3936 120.1618 119.7962 120.039 118.7848 120.6457 120.569 118.7653 120.5245 120.7092 118.8787 119.0341 122.087 124.6027 104.9397 130.3091 103.3386 107.5847 107.4468 113.8508 113.7875 110.2216 111.1085 111.4674 111.6388 107.8171 107.898 106.6963</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="82">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="82">23 23 22 22 22 11 11 9 9 13 13 11 11 15 15 10 10 22 22 29 29 13 13 29 29 5 5 15 15 5 5 12 12 7 7 14 14 7 7 11 11 9 9 18 18 9 9 17 17 6 6 8 8 1 1 10 10 12 12 27 27 12 12 28 28 17 17 30 30 18 18 31 31 3 3 3 32 32 32 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="82">3 3 3 3 3 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="82">22 22 23 23 23 9 9 11 11 11 11 13 13 10 10 15 15 13 13 13 13 22 22 22 22 12 12 12 12 15 15 15 15 11 11 11 11 14 14 14 14 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="82">4 8 24 32 33 12 15 6 10 5 10 8 16 11 14 9 25 6 16 6 16 3 4 3 4 17 18 17 18 7 25 7 25 5 6 5 6 1 16 1 16 19 27 19 27 20 28 20 28 14 26 14 26 13 26 13 26 21 30 21 30 21 31 21 31 2 20 2 20 2 19 2 19 34 35 36 34 35 36 34 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="82">-0.143 175.8198 179.7889 -59.4753 59.1894 -179.9091 -0.3926 179.8387 -0.7922 -179.885 0.7623 178.6241 -1.8634 -0.7608 179.5754 -0.4531 178.8189 -12.9289 167.5254 156.6705 -22.8752 159.7715 -24.5869 -9.8792 165.7624 -144.0195 35.3791 36.4593 -144.142 1.0852 -178.1706 -179.4095 1.3347 1.4311 -179.2287 -178.8945 0.4457 -0.9199 179.0606 179.4041 -0.6154 -179.6651 1.1782 0.9377 -178.219 179.486 -1.1434 -1.1144 178.2563 1.6985 -179.3865 -178.7807 0.1344 179.6166 0.7132 -0.3637 -179.2671 -0.154 -179.9249 179.0115 -0.7595 0.5005 -179.857 -178.8686 0.7738 179.6933 -0.4701 -0.5356 179.3011 -179.8673 0.2963 0.491 -179.3454 -179.0247 -58.7432 60.4745 64.5963 -175.1223 -55.9046 -62.841 57.4405 176.6582</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="82">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">191</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">216</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">36</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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= 15576 NPrTT= 79144 LenC2= 11766 LenP2D= 36209.</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= 280 RedAO= T EigKep= 6.69D-04 NBF= 280</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280</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 17 out of a maximum of 191</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="102">0.00082 0.00152 0.00613 0.00690 0.00913 0.01438 0.01478 0.01600 0.01676 0.01744 0.01828 0.01867 0.01896 0.01954 0.02023 0.02065 0.02071 0.02101 0.02108 0.02122 0.02131 0.02134 0.02142 0.02145 0.02215 0.02371 0.03498 0.03924 0.05426 0.05686 0.05709 0.05848 0.07007 0.11127 0.13490 0.15046 0.15773 0.16000 0.16001 0.16002 0.16007 0.16034 0.16052 0.16099 0.16287 0.17889 0.22006 0.22205 0.22564 0.23201 0.23509 0.23560 0.24294 0.24682 0.24994 0.25000 0.25001 0.25003 0.25010 0.25128 0.25511 0.26427 0.27900 0.28504 0.31475 0.32383 0.33208 0.33298 0.33770 0.33857 0.33992 0.34068 0.34216 0.34303 0.34726 0.34788 0.34818 0.34892 0.35125 0.35318 0.36244 0.37534 0.38824 0.39939 0.41484 0.42008 0.42575 0.43191 0.43535 0.44466 0.45389 0.45942 0.46141 0.46441 0.46998 0.48435 0.50660 0.51602 0.54436 0.57662 0.61034 1.05722</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.88010907D-08.</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">0.00128201 0.00000095</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000063 0.00000004</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="181">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="181">3.41180 3.44021 2.67049 2.81959 2.34764 2.56692 2.60240 2.60366 2.53779 2.60505 2.53952 2.65324 2.65878 1.93224 2.80849 2.73268 2.75172 2.70871 2.68805 2.69006 2.73580 2.62047 2.06615 2.06726 2.66471 2.06769 2.65945 2.06721 2.66180 2.06639 2.66494 2.06641 2.88170 2.08820 2.08820 2.08832 2.08518 2.08519 2.00740 2.07160 2.04702 2.04122 2.25330 2.04700 1.98288 2.04387 2.09837 2.14095 2.11979 2.12797 2.03542 2.03824 2.09076 2.15419 2.13852 2.07465 2.07001 2.09430 2.16605 2.02284 2.09650 2.08789 2.09880 2.14464 2.01977 2.11878 2.06490 2.11112 2.10717 2.11097 2.11447 2.05774 2.11325 2.06035 2.10959 2.07392 2.10742 2.10185 2.07282 2.10773 2.10264 2.07746 2.08032 2.12541 2.18230 1.83836 2.26253 1.86289 1.89101 1.89083 1.96405 1.96390 1.88862 1.91390 1.93730 1.93751 1.88994 1.88992 1.89399 0.00090 -3.14106 3.13937 -1.02465 1.02049 3.14115 -0.00021 -3.14038 0.00051 3.14112 0.00025 -3.14022 0.00070 -0.00006 3.14152 0.00037 -3.14118 -0.00270 3.13952 3.13646 -0.00451 3.13641 -0.00557 -0.00282 3.13839 -3.13882 0.00274 0.00254 -3.13908 -0.00025 3.14130 3.14158 -0.00006 -0.00039 3.14045 3.14122 -0.00113 0.00143 -3.14050 -3.14017 0.00108 3.14148 -0.00013 -0.00008 3.14149 3.14157 -0.00012 -0.00005 3.14144 -0.00071 3.14072 3.14023 -0.00153 3.14101 -0.00042 -0.00025 3.14151 0.00020 -3.14149 -3.14138 0.00012 0.00007 3.14151 -3.14142 0.00001 3.14143 -0.00018 -0.00007 3.14151 -3.14157 0.00004 0.00019 -3.14139 -3.14076 -1.05328 1.05485 1.07028 -3.12542 -1.01729 -1.06893 1.01855 3.12668</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="181">-0.00001 -0.00003 0.00008 0.00000 0.00006 0.00002 0.00002 0.00001 0.00001 0.00001 0.00003 0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00002 0.00000 0.00002 -0.00001 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="181">-0.00010 -0.00016 0.00013 0.00000 0.00000 0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00003 -0.00004 0.00002 0.00000 -0.00002 -0.00001 -0.00002 0.00006 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00003 0.00000 0.00002 0.00002 0.00004 0.00002 0.00005 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00008 0.00000 -0.00002 -0.00001 -0.00004 0.00011 -0.00007 0.00000 0.00001 -0.00001 0.00001 -0.00006 0.00005 0.00000 0.00000 -0.00001 0.00004 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00002 0.00006 -0.00008 -0.00001 0.00002 -0.00001 0.00005 -0.00005 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00002 0.00006 -0.00003 -0.00003 0.00006 -0.00001 -0.00005 0.00006 0.00004 -0.00010 -0.00001 -0.00002 0.00003 0.00006 0.00001 0.00003 -0.00003 -0.00002 -0.00004 -0.00005 0.00000 -0.00001 0.00002 0.00002 0.00003 0.00002 0.00033 0.00016 0.00016 0.00013 -0.00002 0.00000 -0.00004 0.00003 -0.00003 -0.00010 -0.00001 0.00007 -0.00001 -0.00001 0.00004 -0.00009 0.00121 0.00113 0.00130 0.00122 0.00076 0.00109 0.00068 0.00101 0.00034 0.00030 0.00032 0.00028 -0.00004 0.00010 -0.00002 0.00013 -0.00002 0.00005 -0.00002 0.00005 -0.00001 0.00002 -0.00001 0.00002 -0.00002 0.00003 0.00001 0.00007 0.00002 -0.00002 -0.00002 -0.00006 -0.00001 0.00007 0.00008 0.00015 -0.00002 -0.00009 -0.00004 -0.00012 0.00000 0.00003 -0.00005 -0.00002 0.00001 0.00004 0.00006 0.00008 0.00000 0.00000 -0.00003 -0.00003 0.00000 0.00000 -0.00002 -0.00003 -0.00004 -0.00004 -0.00002 -0.00006 -0.00007 -0.00004 0.00002 0.00002 0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="181">0.00001 0.00001 0.00005 0.00000 0.00003 0.00002 0.00003 0.00001 0.00001 0.00002 0.00002 0.00003 -0.00005 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00003 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00004 -0.00001 -0.00003 -0.00005 0.00001 0.00005 0.00001 0.00002 -0.00003 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00000 -0.00003 0.00002 0.00001 -0.00005 0.00001 0.00004 -0.00001 -0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00002 0.00000 -0.00004 0.00004 -0.00001 0.00002 -0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00006 0.00005 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00007 -0.00019 -0.00020 -0.00020 0.00007 -0.00012 -0.00009 -0.00003 -0.00001 -0.00007 -0.00003 -0.00001 -0.00011 -0.00001 -0.00005 -0.00035 -0.00048 -0.00049 -0.00035 -0.00036 0.00005 -0.00003 -0.00008 -0.00016 0.00124 0.00118 0.00144 0.00138 0.00018 0.00049 -0.00003 0.00028 0.00015 0.00022 0.00007 0.00013 -0.00015 -0.00018 -0.00006 -0.00009 0.00003 0.00017 0.00009 0.00023 -0.00005 -0.00007 -0.00011 -0.00013 0.00004 -0.00005 0.00006 -0.00003 -0.00002 0.00007 0.00002 0.00010 -0.00001 0.00003 -0.00015 -0.00011 0.00004 0.00004 0.00006 0.00006 -0.00002 -0.00006 -0.00006 -0.00010 0.00000 0.00005 0.00000 0.00005 -0.00002 -0.00004 -0.00001 -0.00002 -0.00003 -0.00001 -0.00001 -0.00002 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="181">-0.00009 -0.00016 0.00018 0.00000 0.00003 0.00004 0.00001 0.00003 0.00000 0.00000 0.00005 0.00000 -0.00003 0.00000 -0.00003 -0.00003 -0.00002 0.00006 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00003 0.00001 0.00004 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00006 -0.00004 -0.00002 -0.00004 -0.00009 0.00011 -0.00003 0.00001 0.00003 -0.00004 0.00003 -0.00007 0.00004 -0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00002 -0.00006 0.00002 0.00004 0.00001 0.00005 -0.00006 0.00000 0.00002 -0.00002 0.00003 -0.00006 0.00002 0.00001 -0.00004 0.00003 0.00000 0.00004 -0.00004 0.00004 -0.00003 -0.00002 0.00005 -0.00001 -0.00004 0.00005 0.00003 -0.00008 -0.00007 0.00003 0.00004 0.00007 0.00000 0.00004 -0.00004 -0.00002 -0.00004 -0.00007 0.00001 0.00000 0.00002 0.00001 0.00004 0.00003 0.00026 -0.00003 -0.00004 -0.00007 0.00006 -0.00012 -0.00013 -0.00001 -0.00004 -0.00017 -0.00004 0.00006 -0.00012 -0.00002 -0.00001 -0.00044 0.00073 0.00064 0.00095 0.00086 0.00081 0.00106 0.00060 0.00085 0.00158 0.00147 0.00176 0.00166 0.00014 0.00059 -0.00005 0.00041 0.00013 0.00027 0.00004 0.00018 -0.00016 -0.00016 -0.00007 -0.00007 0.00001 0.00020 0.00011 0.00030 -0.00003 -0.00009 -0.00013 -0.00019 0.00004 0.00002 0.00014 0.00012 -0.00003 -0.00002 -0.00003 -0.00001 -0.00001 0.00006 -0.00020 -0.00013 0.00005 0.00007 0.00012 0.00013 -0.00002 -0.00006 -0.00009 -0.00014 0.00000 0.00004 -0.00002 0.00003 -0.00006 -0.00008 -0.00003 -0.00008 -0.00010 -0.00005 0.00002 0.00000 0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="181">3.41172 3.44005 2.67068 2.81959 2.34767 2.56695 2.60241 2.60369 2.53780 2.60505 2.53957 2.65324 2.65875 1.93224 2.80846 2.73265 2.75170 2.70876 2.68806 2.69006 2.73577 2.62046 2.06614 2.06726 2.66469 2.06769 2.65943 2.06721 2.66181 2.06641 2.66497 2.06642 2.88175 2.08821 2.08821 2.08833 2.08517 2.08518 2.00733 2.07156 2.04700 2.04118 2.25322 2.04711 1.98286 2.04388 2.09840 2.14091 2.11982 2.12791 2.03546 2.03823 2.09078 2.15418 2.13853 2.07467 2.06999 2.09424 2.16606 2.02288 2.09651 2.08794 2.09874 2.14464 2.01979 2.11876 2.06493 2.11106 2.10719 2.11098 2.11444 2.05777 2.11325 2.06039 2.10955 2.07396 2.10739 2.10184 2.07286 2.10772 2.10260 2.07751 2.08034 2.12533 2.18223 1.83839 2.26256 1.86296 1.89101 1.89087 1.96401 1.96388 1.88858 1.91382 1.93731 1.93751 1.88996 1.88993 1.89402 0.00093 -3.14080 3.13933 -1.02470 1.02042 3.14121 -0.00034 -3.14051 0.00051 3.14107 0.00008 -3.14026 0.00076 -0.00018 3.14149 0.00036 3.14157 -0.00197 3.14015 3.13741 -0.00366 3.13723 -0.00451 -0.00222 3.13923 -3.13724 0.00422 0.00430 -3.13742 -0.00011 -3.14129 3.14153 0.00035 -0.00026 3.14072 3.14126 -0.00095 0.00127 -3.14066 -3.14024 0.00101 3.14149 0.00007 0.00002 -3.14139 3.14154 -0.00021 -0.00018 3.14125 -0.00068 3.14074 3.14036 -0.00141 3.14098 -0.00043 -0.00028 3.14150 0.00018 -3.14143 -3.14158 -0.00001 0.00013 3.14158 -3.14130 0.00015 3.14141 -0.00024 -0.00016 3.14137 -3.14157 0.00009 0.00017 -3.14136 -3.14082 -1.05336 1.05482 1.07020 -3.12552 -1.01734 -1.06891 1.01855 3.12673</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">0.000079 0.000010 0.006262 0.001282</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">-3.998978e-08</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="38">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">1 2 3 3 4 5 5 6 6 7 7 8 8 8 9 9 10 10 12 12 13 14 15 16 17 17 18 18 19 19 20 20 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">14 21 22 23 22 9 11 11 13 10 15 13 22 29 12 15 11 14 17 18 16 16 25 26 19 27 20 28 21 30 21 31 24 32 33 34 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="38">1.8054 1.8205 1.4132 1.4921 1.2423 1.3584 1.3771 1.3778 1.3429 1.3785 1.3439 1.404 1.407 1.0225 1.4862 1.4461 1.4561 1.4334 1.4225 1.4235 1.4477 1.3867 1.0934 1.0939 1.4101 1.0942 1.4073 1.0939 1.4086 1.0935 1.4102 1.0935 1.5249 1.105 1.105 1.1051 1.1034 1.1034</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="61">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">22 9 11 10 13 13 22 5 5 12 7 7 11 5 5 6 9 9 17 6 6 8 1 1 10 7 7 9 13 13 14 12 12 19 12 12 20 17 17 21 18 18 21 2 2 19 3 3 4 3 3 3 24 24 32 23 23 23 34 34 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">3 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="61">23 11 13 15 22 29 29 12 15 15 11 14 14 6 10 10 17 18 18 8 16 16 10 16 16 9 25 25 14 26 26 19 27 27 20 28 28 21 30 30 21 31 31 19 20 20 4 8 8 24 32 33 32 33 33 34 35 36 35 36 36</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="61">115.0154 118.6939 117.2856 116.9531 129.1048 117.2843 113.6108 117.1052 120.2275 122.6674 121.4551 121.9238 116.6211 116.7826 119.7916 123.4258 122.5284 118.8687 118.6029 119.9946 124.1053 115.9001 120.1204 119.6272 120.2524 122.8787 115.7241 121.3972 118.3098 120.9583 120.7319 120.9497 121.1505 117.8999 121.08 118.0493 120.8707 118.8267 120.746 120.4273 118.7636 120.764 120.4724 119.0295 119.1935 121.7771 125.0366 105.3302 129.6332 106.7356 108.3471 108.3368 112.5319 112.5231 108.2097 109.6582 110.9992 111.0111 108.2857 108.2842 108.5174</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="81">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="81">23 23 22 22 22 11 11 9 9 13 13 11 11 15 15 10 10 22 22 29 29 13 13 29 29 5 5 15 15 5 5 12 12 7 7 14 14 7 7 11 11 9 9 18 18 9 9 17 17 6 6 8 8 1 1 10 10 12 12 27 27 12 12 28 28 17 17 30 30 18 18 31 31 3 3 3 32 32 32 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="81">3 3 3 3 3 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="81">22 22 23 23 23 9 9 11 11 11 11 13 13 10 10 15 15 13 13 13 13 22 22 22 22 12 12 12 12 15 15 15 15 11 11 11 11 14 14 14 14 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="81">4 8 24 32 33 12 15 6 10 5 10 8 16 11 14 9 25 6 16 6 16 3 4 3 4 17 18 17 18 7 25 7 25 5 6 5 6 1 16 1 16 19 27 19 27 20 28 20 28 14 26 14 26 13 26 13 26 21 30 21 30 21 31 21 31 2 20 2 20 2 19 2 19 34 35 36 34 35 36 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="81">0.0514 -179.9695 179.8726 -58.7084 58.4696 179.9748 -0.0123 -179.9304 0.0293 179.9726 0.0145 -179.9213 0.04 -0.0034 179.9958 0.0214 180.0239 -0.1547 179.881 179.7058 -0.2585 179.7033 -0.3189 -0.1614 179.8164 -179.8411 0.1572 0.1456 -179.856 -0.0143 -180.0169 179.9993 -0.0033 -0.0223 179.9346 179.9784 -0.0647 0.082 -179.9372 -179.9188 0.0621 179.9936 -0.0072 -0.0048 -180.0056 179.9985 -0.0072 -0.0031 179.9913 -0.0408 179.9498 179.9219 -0.0875 179.9667 -0.0239 -0.0142 179.9952 0.0112 -179.9939 -179.988 0.0069 0.0043 179.995 -179.99 0.0008 179.9908 -0.0101 -0.0041 179.995 -179.9985 0.0024 0.0108 -179.9883 -179.9524 -60.3487 60.4383 61.3227 -179.0736 -58.2866 -61.245 58.3587</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="81">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="1.344997"
                                 y3="-4.621285"
                                 z3="-0.184337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-7.009106"
                                 y3="2.720698"
                                 z3="0.187555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="5.353911"
                                 y3="1.46791"
                                 z3="0.11596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.40827"
                                 y3="1.995733"
                                 z3="-0.968475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.854818"
                                 y3="0.050865"
                                 z3="-0.012406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.520348"
                                 y3="-0.073993"
                                 z3="-0.068061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-1.031236"
                                 y3="-2.798873"
                                 z3="-0.130222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="3.893411"
                                 y3="-0.190289"
                                 z3="-0.155496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.029277"
                                 y3="-0.58024"
                                 z3="-0.017185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.199224"
                                 y3="-2.163809"
                                 z3="-0.113626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.302335"
                                 y3="-0.727136"
                                 z3="-0.069512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.260071"
                                 y3="0.23682"
                                 z3="0.041022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.633657"
                                 y3="-0.82951"
                                 z3="-0.125693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.417007"
                                 y3="-2.916545"
                                 z3="-0.147068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.109882"
                                 y3="-2.035233"
                                 z3="-0.088395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.627944"
                                 y3="-2.274215"
                                 z3="-0.14952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.379837"
                                 y3="-0.221613"
                                 z3="0.757492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.303935"
                                 y3="1.481677"
                                 z3="-0.612553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.54384"
                                 y3="0.546812"
                                 z3="0.806344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.4661"
                                 y3="2.255106"
                                 z3="-0.571699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.569599"
                                 y3="1.773091"
                                 z3="0.135463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.094911"
                                 y3="1.198841"
                                 z3="-0.391395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.84189"
                                 y3="2.845052"
                                 z3="-0.096391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="7.2055"
                                 y3="2.8363"
                                 z3="0.555815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.088703"
                                 y3="-2.53047"
                                 z3="-0.121206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.564883"
                                 y3="-2.828633"
                                 z3="-0.186596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.343255"
                                 y3="-1.172292"
                                 z3="1.290721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.419952"
                                 y3="1.848032"
                                 z3="-1.145534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.706573"
                                 y3="-0.730577"
                                 z3="0.163952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-6.416141"
                                 y3="0.199527"
                                 z3="1.360474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.507404"
                                 y3="3.220212"
                                 z3="-1.078344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.868988"
                                 y3="3.02505"
                                 z3="-1.184864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.121872"
                                 y3="3.5295"
                                 z3="0.385872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="7.683615"
                                 y3="3.821609"
                                 z3="0.485411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="7.140659"
                                 y3="2.56912"
                                 z3="1.620382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="7.874561"
                                 y3="2.10196"
                                 z3="0.086216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a31" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a33" order="S"/>
                           <bond atomRefs2="a23 a32" order="S"/>
                           <bond atomRefs2="a24 a35" order="S"/>
                           <bond atomRefs2="a24 a36" order="S"/>
                           <bond atomRefs2="a24 a34" order="S"/>
                        </bondArray>
                        <formula concise="C16H12Cl2N4O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">351.1027999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H12Cl2N4O2/c1-2-24-16(23)22-13-7-11(18)14-15(21-13)20-12(8-19-14)9-3-5-10(17)6-4-9/h3-8,22H,2H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,23,17,18,19,20,16,15,12,21,14,9,13,10,11,22,2,1,7,5,6,8,4,3/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,20.2,21.2,23.1/rA:36ClClOO1N2N2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;;;s5;s7;s5s6s10;s9;s6s8;s1s10;s7s9;s13s14;s12;s12;s17;s18;s2s19s20;s3s4s8;s3;s23;s15;s16;s17;s18;s8;s19;s20;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 11.128075 0.000000 7.296565 12.426536 0.000000 6.975449 10.506365 2.289130 0.000000 5.166985 6.711427 6.369679 4.782311 0.000000 4.552157 8.979266 4.136125 2.942577 2.379097 0.000000 2.995096 8.142578 7.683498 6.587877 2.857623 3.733553 0.000000 5.111651 11.289659 2.226291 2.382224 4.756502 2.377519 5.572925 0.000000 5.267230 5.978027 7.663166 6.091593 1.333293 3.585905 2.435405 5.937123 0.000000 2.712376 8.712585 6.309746 5.322643 2.454798 2.472807 1.384779 4.188502 2.735545 0.000000 4.032955 8.087695 5.510993 4.227172 1.395546 1.382083 2.464587 3.632000 2.336821 1.441044 0.000000 6.697658 4.499598 8.701832 6.969909 2.413022 4.791754 3.769942 7.168915 1.478455 4.213509 3.692176 0.000000 4.005202 10.280320 3.568798 3.048328 3.599632 1.346694 4.160511 1.412966 4.670852 2.776142 2.334245 5.991735 0.000000 1.706667 10.143464 5.898461 5.363797 3.739632 2.845527 2.451127 3.683086 4.165581 1.432035 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10.927790 9.048225 5.021662 7.329426 6.447494 9.668923 4.253863 6.988601 6.385355 2.775422 8.610177 8.419333 5.150057 9.146672 2.404433 2.403681 1.398036 1.396469 0.000000 6.440401 11.222764 1.383795 1.199806 5.095223 2.890160 6.505944 1.423353 6.388336 5.153731 4.265751 7.430224 2.513975 4.916022 7.003606 3.777911 8.669428 7.407552 9.734744 8.627811 9.695880 0.000000 8.716420 12.854734 1.476393 2.721099 7.256751 5.215108 8.893531 3.607403 8.584531 7.545109 6.591504 9.469290 4.878117 7.264858 9.329948 6.044764 10.705945 9.261281 11.650394 10.335793 11.464072 2.418465 0.000000 9.513616 14.219845 2.344002 4.177196 8.546944 6.417163 10.003481 4.542702 9.863173 8.633490 7.793767 10.795855 5.899522 8.191210 10.532008 6.897020 11.983803 10.660596 12.955701 11.740329 12.826155 3.640638 1.511582 0.000000 4.902366 6.560462 9.344572 7.963356 3.415460 5.223069 2.074920 7.363935 2.221846 3.308317 3.841071 2.777333 5.969815 4.522294 1.097464 5.722458 2.787464 4.047848 4.044467 5.000190 4.974069 8.098461 10.423644 11.628895 0.000000 2.853331 11.947565 4.663951 4.889823 5.277841 3.432523 4.596561 2.658901 6.031467 3.431469 3.882553 7.485239 2.206215 2.150038 5.730801 1.089316 8.414656 8.120399 9.764650 9.512591 10.233198 4.067360 6.114213 6.774713 6.660584 0.000000 6.813777 4.845525 10.118585 8.673321 3.919623 6.118365 3.954025 8.420127 2.723167 4.856893 4.861060 2.172701 7.127484 6.187914 2.763075 7.203204 1.090625 3.427271 2.152056 3.902660 3.393202 8.924933 11.036318 12.246740 2.326389 8.213682 0.000000 7.546576 4.857881 7.884720 5.832781 2.638832 4.514542 4.955110 6.707718 2.705975 4.900998 3.898738 2.170189 5.809326 6.198418 4.036513 6.592891 3.427257 1.095313 3.906620 2.163728 3.401007 6.590418 8.387657 9.824489 4.546180 7.655652 4.330911 0.000000 5.153553 12.213476 2.292312 3.225019 5.618792 3.261436 6.106295 1.027225 6.739962 4.737869 4.410423 8.026106 2.095391 3.961873 6.944772 2.608023 9.119988 8.346572 10.349655 9.674369 10.576808 2.098856 3.760565 4.372734 8.005452 2.414162 9.130395 7.690991 0.000000 9.266171 2.843176 11.903434 10.255214 5.730202 8.068667 6.341118 10.427703 4.663749 7.177840 6.931196 3.420983 9.228567 8.563924 5.063323 9.497102 2.165059 3.901611 1.090218 3.429484 2.166423 10.702798 12.624602 13.897811 4.551934 10.544383 2.486686 4.996716 11.225486 0.000000 9.825422 2.847899 10.086747 8.010575 4.952007 6.943072 7.015131 9.113554 4.659464 7.216004 6.303403 3.421907 8.264535 8.580542 5.860701 9.053432 3.902913 2.165133 3.431227 1.090791 2.166967 8.863276 10.402541 11.832581 5.999931 10.126478 4.993346 2.498969 10.101951 4.326159 0.000000 8.940581 12.954593 2.093354 2.676089 7.445133 5.455455 9.090844 3.911637 8.760376 7.760028 6.805184 9.623759 5.142649 7.496646 9.511628 6.297501 10.924833 9.319445 11.847329 10.381851 11.582398 2.666830 1.103588 2.202693 10.594121 6.369540 11.315304 8.372183 4.156350 12.860277 10.378774 0.000000 9.001401 12.159528 2.092092 2.668919 6.926785 5.114899 8.841685 3.954621 8.257805 7.542926 6.446259 9.012083 5.045184 7.453962 9.137256 6.339513 10.222105 8.728382 11.082898 9.719580 10.837676 2.662849 1.104297 2.202479 10.217334 6.570981 10.607272 7.877287 4.286021 12.048415 9.744873 1.811039 0.000000 10.578710 14.736919 3.332254 4.870953 9.347255 7.312175 10.961679 5.556234 10.675633 9.602093 8.688056 11.524429 6.892636 9.223509 11.425604 7.944937 12.725901 11.287474 13.630585 12.295812 13.415162 4.530618 2.164280 1.097445 12.520372 7.851195 13.047344 10.422910 5.448717 14.583838 12.305607 2.591755 2.580264 0.000000 9.410028 14.222933 2.582328 4.578393 8.540214 6.436209 9.932766 4.616568 9.832997 8.578515 7.777128 10.775397 5.908683 8.122598 10.473418 6.852375 11.885058 10.735831 12.870466 11.816119 12.821439 3.898909 2.170311 1.099496 11.561955 6.722134 12.082513 9.978755 4.351317 13.764787 11.974323 3.113587 2.553790 1.775300 0.000000 9.376056 14.896867 2.599342 4.590361 8.967652 6.718229 10.167509 4.600259 10.261135 8.783366 8.084964 11.289855 6.008785 8.181676 10.809068 6.836188 12.490792 11.217478 13.527400 12.359135 13.448272 3.915289 2.171931 1.098827 11.903596 6.554273 12.706163 10.371050 4.250348 14.472980 12.486783 2.547560 3.115279 1.775672 1.763665 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2627697 0.0820774 0.0633983</array>
                  </module>
               </module>
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                  </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="280">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280</array>
                     <array dataType="xsd:string"
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                  </module>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">7.1415 0.0589 -2.1908</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">23.2913 -12.5672 -10.7241 7.1415 0.0589 -2.1908</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">314.4600 84.7334 19.5881 81.0771 0.3099 29.3307 21.4767 7.2517 5.5924 21.6677</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-14287.1595 -4765.6178 -315.1681 1165.9490 -16.2677 533.8847 -54.0447 150.4664 -37.8875 -3015.1700 -2570.6933 -844.6873 -68.1602 102.4584 153.0011</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
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                                 x3="1.48453"
                                 y3="-4.684973"
                                 z3="0.184411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-7.137499"
                                 y3="2.828546"
                                 z3="-0.075217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="5.461083"
                                 y3="1.449643"
                                 z3="-0.026414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
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                                 x3="3.257064"
                                 y3="2.284056"
                                 z3="-0.073572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.929255"
                                 y3="-0.009771"
                                 z3="0.019364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.416933"
                                 y3="-0.022673"
                                 z3="0.018291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-1.016859"
                                 y3="-2.866313"
                                 z3="0.123945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="3.795844"
                                 y3="-0.051267"
                                 z3="0.020033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.112963"
                                 y3="-0.675567"
                                 z3="0.045438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.185131"
                                 y3="-2.191864"
                                 z3="0.09769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.239493"
                                 y3="-0.737695"
                                 z3="0.044675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.35199"
                                 y3="0.144671"
                                 z3="0.017399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.562857"
                                 y3="-0.72248"
                                 z3="0.04318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.441689"
                                 y3="-2.881146"
                                 z3="0.121019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.134478"
                                 y3="-2.120507"
                                 z3="0.098449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.630478"
                                 y3="-2.167703"
                                 z3="0.094676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.651946"
                                 y3="-0.432217"
                                 z3="0.043733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.236564"
                                 y3="1.562426"
                                 z3="-0.037906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.80564"
                                 y3="0.378099"
                                 z3="0.015954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.378978"
                                 y3="2.383789"
                                 z3="-0.066313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.651766"
                                 y3="1.777158"
                                 z3="-0.038883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.052911"
                                 y3="1.331062"
                                 z3="-0.031296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.976595"
                                 y3="2.848946"
                                 z3="-0.075944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="7.498659"
                                 y3="2.757025"
                                 z3="-0.059086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.076113"
                                 y3="-2.675731"
                                 z3="0.120405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.593841"
                                 y3="-2.685715"
                                 z3="0.112271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.789054"
                                 y3="-1.516938"
                                 z3="0.086104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.232605"
                                 y3="1.996406"
                                 z3="-0.057649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.642143"
                                 y3="-0.624553"
                                 z3="0.045062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-6.803374"
                                 y3="-0.068917"
                                 z3="0.036431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.284302"
                                 y3="3.472355"
                                 z3="-0.108712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.591522"
                                 y3="3.329216"
                                 z3="-0.993628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.576021"
                                 y3="3.39805"
                                 z3="0.795328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="7.93284"
                                 y3="3.772665"
                                 z3="-0.093646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="7.854601"
                                 y3="2.259407"
                                 z3="0.859194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="7.870552"
                                 y3="2.191713"
                                 z3="-0.930684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a31" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a33" order="S"/>
                           <bond atomRefs2="a23 a32" order="S"/>
                           <bond atomRefs2="a24 a34" order="S"/>
                           <bond atomRefs2="a24 a36" order="S"/>
                           <bond atomRefs2="a24 a35" order="S"/>
                        </bondArray>
                        <formula concise="C16H12Cl2N4O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">351.1027999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H12Cl2N4O2/c1-2-24-16(23)22-13-7-11(18)14-15(21-13)20-12(8-19-14)9-3-5-10(17)6-4-9/h3-8,22H,2H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,23,17,18,19,20,16,15,12,21,14,9,13,10,11,22,2,1,7,5,6,8,4,3/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,20.2,21.2,23.1/rA:36ClClOO1N2N2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;;;s5;s7;s5s6s10;s9;s6s8;s1s10;s7s9;s13s14;s12;s12;s17;s18;s2s19s20;s3s4s8;s3;s23;s15;s16;s17;s18;s8;s19;s20;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 11.439395 0.000000 7.313750 12.673911 0.000000 7.195541 10.408814 2.357153 0.000000 5.264135 6.826952 6.555029 4.774469 0.000000 4.665748 9.017566 4.304052 2.952206 2.346224 0.000000 3.093240 8.362614 7.785488 6.695651 2.859798 3.744435 0.000000 5.180774 11.306652 2.242300 2.398496 4.725282 2.379083 5.576504 0.000000 5.388563 6.126934 7.866883 6.132758 1.358354 3.589871 2.450913 5.941750 0.000000 2.812748 8.880052 6.411837 5.431387 2.451433 2.495802 1.378532 4.198266 2.753747 0.000000 4.141334 8.194660 5.661670 4.272084 1.377130 1.377795 2.472997 3.622075 2.353276 1.456150 0.000000 6.837052 4.641319 8.909272 6.947290 2.427653 4.771858 3.811851 7.150519 1.486191 4.239937 3.698386 0.000000 4.109025 10.330572 3.622523 3.087850 3.564179 1.342941 4.173358 1.404036 4.676056 2.795648 2.323415 5.978130 0.000000 1.805449 10.307354 5.910415 5.478391 3.725118 2.860425 2.458595 3.682453 4.183998 1.433385 2.458757 5.669714 2.433705 0.000000 4.436339 7.039424 8.393695 6.964086 2.431876 4.125512 1.343856 6.281450 1.446072 2.320706 2.747871 2.572923 4.901275 3.656235 0.000000 2.767291 10.972909 4.594799 4.498787 4.163418 2.465700 3.713756 2.417220 4.972839 2.445468 2.786437 6.414278 1.447721 1.386692 4.765191 0.000000 7.467400 4.101792 10.286869 8.363274 3.746663 6.082736 4.375513 8.456408 2.550619 5.147483 4.900968 1.422456 7.220640 6.567771 3.031660 7.486535 0.000000 7.833783 4.101432 8.698386 6.533700 2.792625 4.916374 4.956512 7.215409 2.505601 5.081444 4.168975 1.423521 6.233832 6.454196 3.846710 6.953677 2.447156 0.000000 8.877480 2.790493 11.317643 9.261387 4.891787 7.233684 5.785351 9.611080 3.840175 6.519258 6.147312 2.464729 8.440602 7.947169 4.441538 8.812229 1.410104 2.829431 0.000000 9.187546 2.794159 9.884383 7.636697 4.199650 6.276210 6.237276 8.530221 3.808802 6.464874 5.575505 2.464826 7.605917 7.850784 5.035237 8.359095 2.831345 1.407322 2.462707 0.000000 9.629938 1.820478 11.117681 8.923306 5.049615 7.294461 6.562826 9.623094 4.306517 7.059826 6.406121 2.820842 8.586906 8.487783 5.251853 9.174711 2.426479 2.424728 1.408563 1.410228 0.000000 6.544906 11.290247 1.413164 1.242320 5.159688 2.963687 6.583664 1.406966 6.484632 5.233295 4.339089 7.499497 2.538276 4.958264 7.086180 3.778961 8.881966 7.293149 9.904615 8.497424 9.714927 0.000000 8.775327 13.114109 1.492064 2.777580 7.474765 5.389396 9.033966 3.629893 8.824843 7.679907 6.767044 9.713100 4.941950 7.310138 9.513957 6.032609 11.124128 9.302628 12.038878 10.366019 11.677708 2.450820 0.000000 9.571435 14.636341 2.421163 4.267908 8.870798 6.687309 10.206345 4.647968 10.206707 8.831975 8.057253 11.160951 6.039830 8.276974 10.798725 6.926455 12.562605 10.801506 13.515520 11.883502 13.186895 3.729252 1.524930 0.000000 4.984036 6.843258 9.482825 8.046505 3.424405 5.218870 2.068057 7.356743 2.221246 3.297022 3.841218 2.835733 5.968177 4.522469 1.093358 5.729217 2.742715 4.244146 4.097207 5.227912 5.146608 8.179266 10.607173 11.890031 0.000000 2.907135 12.066644 4.539494 4.984635 5.256207 3.440865 4.614251 2.643790 6.050849 3.444330 3.879563 7.500977 2.218556 2.161025 5.756153 1.093945 8.548448 8.045104 9.886682 9.449742 10.267489 4.045473 6.028715 6.700775 6.669967 0.000000 7.028796 4.942110 10.671390 8.900172 4.144158 6.383706 4.006457 8.709364 2.805534 5.019778 5.088734 2.197912 7.394836 6.378435 2.722355 7.448021 1.094172 3.450809 2.151635 3.925184 3.407486 9.290061 11.618364 13.010600 2.068368 8.464021 0.000000 7.649609 4.975013 7.713155 5.497223 2.393616 4.171520 5.015680 6.367197 2.676636 4.838510 3.687417 2.165082 5.513526 6.109245 4.121039 6.404107 3.429534 1.093921 3.923125 2.181068 3.426234 6.320688 8.253370 9.760944 4.751007 7.476537 4.347376 0.000000 5.145576 12.275924 2.231157 3.223744 5.605274 3.280999 6.087365 1.022499 6.755298 4.724848 4.404104 8.031104 2.081591 3.916744 6.939980 2.535857 9.296079 8.177028 10.495824 9.510160 10.570705 2.043883 3.722983 4.427821 7.986518 2.313404 9.473410 7.358134 0.000000 9.487847 2.918800 12.358272 10.332522 5.874442 8.220458 6.427818 10.599246 4.729489 7.304099 7.074554 3.458040 9.389009 8.711880 5.100143 9.664671 2.181899 3.922874 1.093489 3.450220 2.177123 10.946391 13.109316 14.578862 4.549177 10.721729 2.481274 5.016607 11.459000 0.000000 9.995367 2.925123 9.953425 7.634494 4.837142 6.688456 7.135056 8.815966 4.684414 7.218158 6.181648 3.458120 8.031395 8.556093 5.995395 8.925571 3.924804 2.179587 3.450280 1.093497 2.179111 8.608151 10.279869 11.804759 6.269863 10.001790 5.018543 2.527943 9.822918 4.348264 0.000000 9.081982 12.771927 2.117856 2.718190 7.395643 5.448517 9.127117 3.959752 8.745115 7.803997 6.801622 9.547246 5.163722 7.551964 9.517520 6.337848 10.961439 9.053732 11.816245 10.058062 11.389993 2.699264 1.105027 2.199532 10.603224 6.433750 11.506841 7.991834 4.196724 12.893479 9.916424 0.000000 9.080131 12.756010 2.117725 2.715425 7.384713 5.440877 9.119159 3.958270 8.733679 7.797149 6.793115 9.534098 5.159811 7.548225 9.507466 6.335988 10.947473 9.040213 11.801260 10.043563 11.374814 2.697333 1.105029 2.199425 10.592722 6.434889 11.493254 7.979149 4.197185 12.878091 9.901959 1.790347 0.000000 10.639063 15.099895 3.392718 4.907061 9.636199 7.541497 11.145425 5.634725 10.987460 9.779531 8.919085 11.854200 7.004410 9.298082 11.666931 7.964828 13.269392 11.386126 14.152064 12.389939 13.730498 4.584666 2.163439 1.105094 12.760277 7.783314 13.778926 10.319529 5.493947 15.229271 12.220842 2.547231 2.546607 0.000000 9.447622 15.031969 2.677489 4.691269 9.111016 6.881757 10.272118 4.745199 10.422504 8.900252 8.224107 11.435402 6.128628 8.252008 10.933621 6.890229 12.818874 11.149194 13.814939 12.269168 13.544779 4.013433 2.179208 1.103430 12.015902 6.570099 13.218186 10.132201 4.393168 14.864531 12.237690 3.114316 2.548041 1.789965 0.000000 9.450584 15.045896 2.678416 4.693340 9.120621 6.888633 10.280173 4.747428 10.432865 8.907244 8.232000 11.447038 6.132907 8.256529 10.943262 6.893058 12.831503 11.160694 13.828360 12.281491 13.558032 4.015470 2.179360 1.103434 12.026066 6.570184 13.230781 10.142688 4.393866 14.878504 12.249741 2.547911 3.114360 1.789950 1.791229 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2589111 0.0799380 0.0611277</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= 249 249 249 249 249 MxSgAt= 36 MxSgA2= 36.</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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= 15576 NPrTT= 79144 LenC2= 11676 LenP2D= 35847.</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= 280 RedAO= T EigKep= 5.05D-04 NBF= 280</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280</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= 248 248 248 248 248 MxSgAt= 36 MxSgA2= 36.</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">-1904.62980092323</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1904.55821076740</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.071590155828</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1904.86452781391</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.306317046515</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1904.84622549825</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.018302315666</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1905.01704535276</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.170819854515</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1905.03437766403</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.017332311269</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1905.03533312718</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000955463145</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1905.03586134729</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000528220111</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1905.03589133980</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000029992513</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1905.03612190302</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000230563224</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1905.03612979615</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007893123</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1905.03612471115</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000005084996</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1905.03613275307</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008041914</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1905.03613301971</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000266648</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1905.03613302450</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004785</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1905.03613302495</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000449</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1905.03613302496</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1905.03613302498</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1905.03613302</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.898823745391e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.618883658649e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.746978776697e+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">IVT=      257182 IEndB=      257182 NGot=   402653184 MDV=   402491323</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402491323 LenY=   402412482</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">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.39789432e+00 -4.44456661e-01 3.54667566e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="36">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="36">17 17 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000948603 -0.047738335 -0.001180133</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.038021819 0.025010894 0.001391062</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009705850 -0.006231653 0.007492148</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.043706621 0.040706775 -0.031047047</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023718969 0.005232178 -0.002286725</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004374923 0.000902433 -0.000579447</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013605005 -0.011092638 -0.000544508</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012730122 -0.000599638 0.002553453</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012307851 -0.012171787 0.000768720</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005821659 0.000451169 -0.000201143</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002498053 0.005962213 -0.000766586</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010842909 -0.007391391 -0.000479303</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002139097 0.000665505 -0.001635555</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010915209 0.027958079 0.002218724</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012495408 0.013766062 0.002705805</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012088895 0.015291219 0.000105003</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001638426 -0.006692875 0.000935007</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007766765 0.005729901 -0.004233680</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004544390 -0.004567723 0.004555944</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005186203 0.005507902 -0.004548468</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017194689 -0.012958970 0.000123812</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.032890323 -0.051220168 0.024524927</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000076071 -0.003488459 0.001558274</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008619447 0.004792608 0.003040387</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001794465 0.000092755 -0.000954700</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002293270 -0.002005372 -0.000598714</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000060100 -0.002436959 0.001735906</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000203263 -0.001748008 0.000969006</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002156718 0.005552966 -0.002321874</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002266465 0.000046929 0.001292529</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000940042 0.001785365 -0.000900640</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000556028 0.004339212 -0.000035429</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001808466 0.003148471 -0.002023114</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001843259 0.004835106 -0.000724769</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002634681 0.000411779 0.002788335</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000763952 -0.001845546 -0.003697210</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.051220168</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012812701</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">-1905.05495941772</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1905.05500198453</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000042566811</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1905.05500216945</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000184922</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1905.05500214982</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000019628</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1905.05500221140</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000061579</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1905.05500221246</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001063</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1905.05500221259</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000126</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1905.05500221256</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000025</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1905.05500221</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.897935048910e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.568076519074e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.722044395250e+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">IVT=      257182 IEndB=      257182 NGot=   402653184 MDV=   402491323</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402491323 LenY=   402412482</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">Fock matrices will be formed incrementally for  20 cycles.</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="280">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280</array>
                     <array dataType="xsd:string" dictRef="x:label" size="280">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 O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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="280">-100.723718 -100.711547 -18.811297 -18.764069 -14.068114 -14.037041 -14.024044 -14.014884 -10.063465 -10.019590 -10.001973 -9.998525 -9.980524 -9.979535 -9.977900 -9.964827 -9.964200 -9.953274 -9.940035 -9.934716 -9.933144 -9.930083 -9.923569 -9.902911 -9.202488 -9.190556 -7.028624 -7.016276 -7.014760 -7.013526 -7.002726 -7.002142 -1.021862 -0.942469 -0.937803 -0.911779 -0.868484 -0.854331 -0.821095 -0.814069 -0.776574 -0.737602 -0.735539 -0.710253 -0.702193 -0.687881 -0.647815 -0.630821 -0.607475 -0.575262 -0.571899 -0.559976 -0.542090 -0.537602 -0.511132 -0.501057 -0.491750 -0.473095 -0.462085 -0.447538 -0.441644 -0.428128 -0.428074 -0.424570 -0.413093 -0.404827 -0.399930 -0.399173 -0.396558 -0.379408 -0.374977 -0.368815 -0.359486 -0.357212 -0.348880 -0.342698 -0.330100 -0.328592 -0.318532 -0.314282 -0.307678 -0.287455 -0.282197 -0.276410 -0.263150 -0.261727 -0.255554 -0.250482 -0.250024 -0.235377 -0.230113 -0.222958 -0.205433 -0.127827 -0.094906 -0.065009 -0.056430 -0.049541 -0.033984 -0.021058 -0.015317 0.019125 0.036526 0.051040 0.079460 0.079970 0.081259 0.100693 0.101585 0.111508 0.114191 0.117515 0.130292 0.138901 0.149898 0.152092 0.156240 0.156925 0.158179 0.168584 0.180430 0.182981 0.186528 0.191239 0.195350 0.205492 0.215293 0.216833 0.224245 0.230822 0.238980 0.239946 0.255529 0.255645 0.258893 0.263575 0.263604 0.276350 0.284596 0.286511 0.290304 0.295431 0.299433 0.301078 0.305361 0.310584 0.315363 0.321525 0.331630 0.332358 0.342725 0.347992 0.351050 0.355657 0.358862 0.360333 0.364269 0.379376 0.384076 0.384807 0.395585 0.404214 0.404902 0.410052 0.411419 0.416013 0.418948 0.436473 0.443395 0.446935 0.464857 0.468904 0.469809 0.480576 0.498562 0.504819 0.516284 0.524851 0.536179 0.545468 0.547266 0.547814 0.561886 0.574369 0.587854 0.592577 0.607661 0.611980 0.628683 0.640202 0.665694 0.675150 0.675748 0.678825 0.685396 0.688143 0.701787 0.709831 0.713940 0.736725 0.748107 0.748626 0.765927 0.773124 0.789124 0.800414 0.816878 0.824675 0.839069 0.848489 0.859227 0.873635 0.898489 0.908059 0.916293 0.931411 0.941647 0.955999 0.960124 0.977253 0.991148 1.007435 1.023092 1.032869 1.057239 1.063726 1.069776 1.072888 1.091146 1.099204 1.110538 1.120601 1.130879 1.193206 1.218781 1.226546 1.236488 1.275152 1.288186 1.320431 1.364029 1.385133 1.452742 1.500232 1.504707 1.559145 1.651631 1.708283 5.859695 5.866397 5.893342 5.897072 5.899262 5.901428 8.799731 8.839917 22.246021 22.334767 22.368493 22.459704 22.482826 22.487290 22.546869 22.559669 22.561681 22.597093 22.609991 22.618480 22.687479 22.689688 22.712518 22.762564 31.461889 31.525651 31.538721 31.569141 41.500667 41.522423 217.701585 217.747637</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.897935048910D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT7090.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-25T13:44:38.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="36">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="36">Cl Cl O O N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="36">0.063901 -0.001416 -0.295670 -0.160830 0.050234 0.053658 0.045323 -0.470284 0.121818 0.186900 -0.223401 0.361443 0.176397 -0.190762 -0.470039 -0.352437 -0.366668 -0.360519 -0.220302 -0.208516 -0.146921 0.253662 -0.221705 -0.682044 0.262337 0.264404 0.251006 0.277682 0.339200 0.258381 0.260480 0.230193 0.234786 0.216011 0.233844 0.229851</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="280">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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                                dataType="xsd:double"
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                                rows="280">0.74385 1.22399 0.97502 1.00950 1.09669 0.91825 1.80407 1.78107 1.80197 0.22683 0.22896 0.22764 0.94458 0.64790 0.91030 0.95070 0.54241 0.95611 0.74384 1.22402 0.97466 1.01027 1.08923 0.92808 1.78903 1.79623 1.80222 0.22831 0.22773 0.22787 0.74940 0.84133 0.91087 0.69584 0.83095 0.97501 1.13240 0.85932 0.94849 0.89811 1.03566 1.09748 1.28296 0.25074 0.32971 0.48643 1.13256 0.85911 0.98239 0.84556 1.19725 1.13737 1.03915 0.34033 0.27756 0.37827 1.15976 0.83017 0.88841 0.78130 0.92524 1.16789 0.82566 -0.15922 0.28720 0.26798 1.15971 0.83028 0.88701 0.75633 0.90715 1.16211 0.87187 -0.17675 0.25859 0.26972 1.15981 0.83019 0.89424 0.76642 0.92804 1.17539 0.80294 -0.13854 0.26611 0.26988 1.15910 0.83114 0.82250 0.74705 0.98746 0.96796 1.17807 0.14682 0.13185 0.47465 1.17442 0.81389 0.77196 0.40375 0.89741 0.91491 0.75109 -0.13897 0.04990 0.22211 1.17428 0.81394 0.76116 0.35714 0.88846 0.89969 0.82172 -0.16413 0.04040 0.21926 1.17435 0.81398 0.77485 0.34539 0.88339 0.89443 0.79296 -0.02142 0.33677 0.21332 1.17435 0.81382 0.75338 0.47654 0.90313 0.91771 0.78714 -0.19203 -0.18556 0.22430 1.17438 0.81414 0.77549 0.27144 0.85519 0.90553 0.79375 -0.10107 0.14305 0.19188 1.17452 0.81380 0.74690 0.72755 0.95910 0.77861 0.79397 0.02321 -0.08696 0.23580 1.17437 0.81405 0.76590 0.52015 0.92623 0.91279 0.75726 0.17244 0.18029 0.21309 1.17430 0.81403 0.74730 0.54940 0.94005 0.89496 0.80436 0.14680 0.05068 0.24096 1.17438 0.81400 0.75242 0.56261 0.91362 0.94433 0.75412 0.00867 0.16261 0.24098 1.17440 0.81397 0.75687 0.56723 0.96414 0.91428 0.72671 0.14836 0.06839 0.21068 1.17437 0.81406 0.75200 0.52839 0.94967 0.89777 0.77240 0.16146 -0.05249 0.22922 1.17438 0.81406 0.75261 0.53579 0.89621 0.95573 0.76622 -0.08953 0.17689 0.23073 1.17453 0.81396 0.75454 0.64125 0.82228 0.88937 0.81283 -0.03310 -0.01954 0.24845 1.17451 0.81432 0.80089 0.14128 0.81876 0.86338 0.78521 0.08495 0.10325 0.15485 1.17445 0.81423 0.75098 0.60000 0.89195 0.69973 0.98095 0.04604 0.05761 0.19912 1.17422 0.81436 0.72603 0.68244 0.85686 0.92842 0.93573 0.11136 0.21436 0.22839 0.51712 0.23972 0.50911 0.23178 0.51729 0.25729 0.50689 0.18859 0.48845 0.16710 0.51124 0.23075 0.51079 0.22811 0.51305 0.25457 0.51303 0.25451 0.50693 0.27699 0.50872 0.26169 0.50874 0.26171</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="36">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="36">Cl Cl O O N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="36">0.010159 -0.044878 -0.321302 -0.189542 0.025611 0.073996 0.045506 -0.446591 0.139534 0.188072 -0.208031 0.327233 0.176227 -0.166506 -0.436568 -0.362844 -0.327732 -0.345030 -0.226861 -0.213076 -0.104576 0.258607 -0.215069 -0.672176 0.243156 0.259113 0.225419 0.304522 0.344445 0.258015 0.261101 0.232386 0.232460 0.216079 0.229588 0.229552</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.53037027e+00 -4.57809175e-01 2.50168289e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">3.8898 -1.1636 0.0636</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.0606</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-116.4947 -156.1870 -153.8640</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">12.3434 -0.3237 0.0879</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">25.6872 -14.0051 -11.6821 12.3434 -0.3237 0.0879</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">335.7940 90.9936 -10.7802 77.3831 -14.1707 -1.5758 46.6833 7.6996 -5.9433 -0.4075</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-14773.8303 -4975.1260 -177.8589 1440.0464 -44.0785 536.5194 85.6389 -13.6249 84.1109 -3130.4536 -2721.6410 -860.0447 13.7580 -4.3807 165.5322</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">-1905.0550022</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.86E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.952E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">19.0977983,-10.4124577,-8.6853406,9.1770061,-0.2406751,0.0653626</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C16H12Cl2N4O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.5303703 -0.4578092 0.0250168</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="1.48453022"
                        y3="-4.68497342"
                        z3="0.18441113">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000000085 0.000013299 0.000003600</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000021402 -0.000015165 -0.000001756</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000072170 0.000017570 -0.000006974</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000029737 0.000055893 0.000006740</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000006421 0.000033904 -0.000004324</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000006530 0.000023233 -0.000001431</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000022548 -0.000037945 0.000003056</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000005028 0.000014359 0.000011045</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000020976 -0.000022859 -0.000000762</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000005083 0.000040946 -0.000007576</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000002338 -0.000036100 0.000010129</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000017322 -0.000008851 -0.000006297</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000008636 -0.000025734 -0.000003932</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000014457 -0.000030355 0.000003940</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000024130 0.000030756 0.000015059</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000016826 0.000011552 0.000005678</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000028107 0.000007780 -0.000000407</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000004414 -0.000005119 -0.000001748</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000023099 -0.000004571 -0.000002278</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000015989 -0.000011568 0.000001100</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000038720 0.000017867 -0.000000621</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000055526 -0.000095523 -0.000013007</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000010536 -0.000007758 0.000010456</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000027906 -0.000009705 0.000000294</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000000452 0.000002196 -0.000005713</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000003291 0.000004685 -0.000003350</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000007158 -0.000002012 0.000005160</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000004056 0.000004122 0.000000818</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000005074 0.000007745 0.000004329</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000002592 -0.000002510 0.000000476</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000003414 0.000000922 -0.000004324</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000000070 0.000003680 -0.000004708</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000001889 0.000006015 -0.000006071</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000005551 0.000007245 -0.000003785</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000004380 0.000007055 -0.000004724</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000003730 0.000004950 0.000001907</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-7.13749908"
                        y3="2.8285455"
                        z3="-0.07521687"/>
                  <atom elementType="O"
                        id="a3"
                        x3="5.46108314"
                        y3="1.44964295"
                        z3="-0.0264142"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.25706383"
                        y3="2.28405647"
                        z3="-0.07357249"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.92925541"
                        y3="-0.00977094"
                        z3="0.01936434"/>
                  <atom elementType="N"
                        id="a6"
                        x3="1.41693318"
                        y3="-0.0226735"
                        z3="0.01829136"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-1.0168593"
                        y3="-2.86631283"
                        z3="0.12394517"/>
                  <atom elementType="N"
                        id="a8"
                        x3="3.79584392"
                        y3="-0.05126732"
                        z3="0.02003256"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.11296277"
                        y3="-0.67556658"
                        z3="0.04543784"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.18513075"
                        y3="-2.19186404"
                        z3="0.09768987"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.23949252"
                        y3="-0.73769545"
                        z3="0.04467476"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.35198984"
                        y3="0.14467051"
                        z3="0.01739888"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.56285745"
                        y3="-0.72247995"
                        z3="0.04317968"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.44168896"
                        y3="-2.8811463"
                        z3="0.12101917"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.13447817"
                        y3="-2.12050656"
                        z3="0.09844942"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.63047796"
                        y3="-2.16770328"
                        z3="0.09467586"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.65194628"
                        y3="-0.4322172"
                        z3="0.04373334"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.23656445"
                        y3="1.56242573"
                        z3="-0.0379055"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-5.80563967"
                        y3="0.37809905"
                        z3="0.0159543"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.37897812"
                        y3="2.3837893"
                        z3="-0.06631343"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-5.65176563"
                        y3="1.7771575"
                        z3="-0.03888279"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.05291122"
                        y3="1.33106245"
                        z3="-0.03129625"/>
                  <atom elementType="C"
                        id="a23"
                        x3="5.9765945"
                        y3="2.84894589"
                        z3="-0.07594368"/>
                  <atom elementType="C"
                        id="a24"
                        x3="7.49865852"
                        y3="2.75702539"
                        z3="-0.05908643"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.07611271"
                        y3="-2.67573084"
                        z3="0.120405"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.5938415"
                        y3="-2.68571477"
                        z3="0.11227093"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.78905369"
                        y3="-1.51693798"
                        z3="0.08610365"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.23260503"
                        y3="1.99640586"
                        z3="-0.05764905"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.64214286"
                        y3="-0.62455315"
                        z3="0.04506156"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-6.80337445"
                        y3="-0.06891681"
                        z3="0.03643075"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.28430235"
                        y3="3.47235499"
                        z3="-0.10871241"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.59152214"
                        y3="3.32921643"
                        z3="-0.9936278"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.57602113"
                        y3="3.39804951"
                        z3="0.79532845"/>
                  <atom elementType="H"
                        id="a34"
                        x3="7.93284028"
                        y3="3.77266502"
                        z3="-0.09364578"/>
                  <atom elementType="H"
                        id="a35"
                        x3="7.85460096"
                        y3="2.25940715"
                        z3="0.85919404"/>
                  <atom elementType="H"
                        id="a36"
                        x3="7.87055193"
                        y3="2.19171321"
                        z3="-0.93068437"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a33" order="S"/>
                  <bond atomRefs2="a23 a32" order="S"/>
                  <bond atomRefs2="a24 a34" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a24 a35" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">351.1027999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H12Cl2N4O2/c1-2-24-16(23)22-13-7-11(18)14-15(21-13)20-12(8-19-14)9-3-5-10(17)6-4-9/h3-8,22H,2H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,23,17,18,19,20,16,15,12,21,14,9,13,10,11,22,2,1,7,5,6,8,4,3/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,20.2,21.2,23.1/rA:36ClClOO1N2N2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;;;s5;s7;s5s6s10;s9;s6s8;s1s10;s7s9;s13s14;s12;s12;s17;s18;s2s19s20;s3s4s8;s3;s23;s15;s16;s17;s18;s8;s19;s20;s23;s23;s24;s24;s24;/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-KIMIK2032</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000278391</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">25-Mar-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">102</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C16H12Cl2N4O2)]</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="1.48453"
                        y3="-4.68497"
                        z3="0.18441"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-7.1375"
                        y3="2.82855"
                        z3="-0.07522"/>
                  <atom elementType="O"
                        id="a3"
                        x3="5.46108"
                        y3="1.44964"
                        z3="-0.02641"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.25706"
                        y3="2.28406"
                        z3="-0.07357"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.92926"
                        y3="-0.00977"
                        z3="0.01936"/>
                  <atom elementType="N"
                        id="a6"
                        x3="1.41693"
                        y3="-0.02267"
                        z3="0.01829"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-1.01686"
                        y3="-2.86631"
                        z3="0.12395"/>
                  <atom elementType="N"
                        id="a8"
                        x3="3.79584"
                        y3="-0.05127"
                        z3="0.02003"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.11296"
                        y3="-0.67557"
                        z3="0.04544"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.18513"
                        y3="-2.19186"
                        z3="0.09769"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.23949"
                        y3="-0.7377"
                        z3="0.04468"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.35199"
                        y3="0.14467"
                        z3="0.0174"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.56286"
                        y3="-0.72248"
                        z3="0.04318"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.44169"
                        y3="-2.88115"
                        z3="0.12102"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.13448"
                        y3="-2.12051"
                        z3="0.09845"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.63048"
                        y3="-2.1677"
                        z3="0.09468"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.65195"
                        y3="-0.43222"
                        z3="0.04373"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.23656"
                        y3="1.56243"
                        z3="-0.03791"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-5.80564"
                        y3="0.3781"
                        z3="0.01595"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.37898"
                        y3="2.38379"
                        z3="-0.06631"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-5.65177"
                        y3="1.77716"
                        z3="-0.03888"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.05291"
                        y3="1.33106"
                        z3="-0.0313"/>
                  <atom elementType="C"
                        id="a23"
                        x3="5.9766"
                        y3="2.84895"
                        z3="-0.07594"/>
                  <atom elementType="C"
                        id="a24"
                        x3="7.49866"
                        y3="2.75703"
                        z3="-0.05909"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.07611"
                        y3="-2.67573"
                        z3="0.12041"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.59384"
                        y3="-2.68572"
                        z3="0.11227"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.78905"
                        y3="-1.51694"
                        z3="0.0861"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.2326"
                        y3="1.99641"
                        z3="-0.05765"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.64214"
                        y3="-0.62455"
                        z3="0.04506"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-6.80337"
                        y3="-0.06892"
                        z3="0.03643"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.2843"
                        y3="3.47236"
                        z3="-0.10871"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.59152"
                        y3="3.32922"
                        z3="-0.99363"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.57602"
                        y3="3.39805"
                        z3="0.79533"/>
                  <atom elementType="H"
                        id="a34"
                        x3="7.93284"
                        y3="3.77267"
                        z3="-0.09365"/>
                  <atom elementType="H"
                        id="a35"
                        x3="7.8546"
                        y3="2.25941"
                        z3="0.85919"/>
                  <atom elementType="H"
                        id="a36"
                        x3="7.87055"
                        y3="2.19171"
                        z3="-0.93068"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a32" order="S"/>
                  <bond atomRefs2="a23 a33" order="S"/>
                  <bond atomRefs2="a24 a34" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a24 a35" order="S"/>
               </bondArray>
               <formula concise="C16H12Cl2N4O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">351.1027999999998</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/C16H12Cl2N4O2/c1-2-24-16(23)22-13-7-11(18)14-15(21-13)20-12(8-19-14)9-3-5-10(17)6-4-9/h3-8,22H,2H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,23,17,18,19,20,16,15,12,21,14,9,13,10,11,22,2,1,7,5,6,8,4,3/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,20.2,21.2,23.1/rA:36ClClOO1N2N2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;;;s5;s7;s5s6s10;s9;s6s8;s1s10;s7s9;s13s14;s12;s12;s17;s18;s2s19s20;s3s4s8;s3;s23;s15;s16;s17;s18;s8;s19;s20;s23;s23;s24;s24;s24;/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-9875.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=000278391-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">000278391</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">35 35 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">3 3 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000139 0.000041 0.034203 0.009858</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">-1.188599e-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">2043.0420890068</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">280</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">648</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">280</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">93</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">93</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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="1.48453"
                                 y3="-4.684973"
                                 z3="0.184411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-7.137499"
                                 y3="2.828546"
                                 z3="-0.075217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="5.461083"
                                 y3="1.449643"
                                 z3="-0.026414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.257064"
                                 y3="2.284056"
                                 z3="-0.073572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.929255"
                                 y3="-0.009771"
                                 z3="0.019364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.416933"
                                 y3="-0.022673"
                                 z3="0.018291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-1.016859"
                                 y3="-2.866313"
                                 z3="0.123945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="3.795844"
                                 y3="-0.051267"
                                 z3="0.020033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.112963"
                                 y3="-0.675567"
                                 z3="0.045438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.185131"
                                 y3="-2.191864"
                                 z3="0.09769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.239493"
                                 y3="-0.737695"
                                 z3="0.044675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.35199"
                                 y3="0.144671"
                                 z3="0.017399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.562857"
                                 y3="-0.72248"
                                 z3="0.04318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.441689"
                                 y3="-2.881146"
                                 z3="0.121019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.134478"
                                 y3="-2.120507"
                                 z3="0.098449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.630478"
                                 y3="-2.167703"
                                 z3="0.094676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.651946"
                                 y3="-0.432217"
                                 z3="0.043733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.236564"
                                 y3="1.562426"
                                 z3="-0.037906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.80564"
                                 y3="0.378099"
                                 z3="0.015954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.378978"
                                 y3="2.383789"
                                 z3="-0.066313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.651766"
                                 y3="1.777158"
                                 z3="-0.038883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.052911"
                                 y3="1.331062"
                                 z3="-0.031296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.976595"
                                 y3="2.848946"
                                 z3="-0.075944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="7.498659"
                                 y3="2.757025"
                                 z3="-0.059086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.076113"
                                 y3="-2.675731"
                                 z3="0.120405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.593841"
                                 y3="-2.685715"
                                 z3="0.112271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.789054"
                                 y3="-1.516938"
                                 z3="0.086104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.232605"
                                 y3="1.996406"
                                 z3="-0.057649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.642143"
                                 y3="-0.624553"
                                 z3="0.045062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-6.803374"
                                 y3="-0.068917"
                                 z3="0.036431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.284302"
                                 y3="3.472355"
                                 z3="-0.108712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.591522"
                                 y3="3.329216"
                                 z3="-0.993628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.576021"
                                 y3="3.39805"
                                 z3="0.795328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="7.93284"
                                 y3="3.772665"
                                 z3="-0.093646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="7.854601"
                                 y3="2.259407"
                                 z3="0.859194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="7.870552"
                                 y3="2.191713"
                                 z3="-0.930684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a31" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a33" order="S"/>
                           <bond atomRefs2="a23 a32" order="S"/>
                           <bond atomRefs2="a24 a34" order="S"/>
                           <bond atomRefs2="a24 a36" order="S"/>
                           <bond atomRefs2="a24 a35" order="S"/>
                        </bondArray>
                        <formula concise="C16H12Cl2N4O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">351.1027999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H12Cl2N4O2/c1-2-24-16(23)22-13-7-11(18)14-15(21-13)20-12(8-19-14)9-3-5-10(17)6-4-9/h3-8,22H,2H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,23,17,18,19,20,16,15,12,21,14,9,13,10,11,22,2,1,7,5,6,8,4,3/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,20.2,21.2,23.1/rA:36ClClOO1N2N2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;;;s5;s7;s5s6s10;s9;s6s8;s1s10;s7s9;s13s14;s12;s12;s17;s18;s2s19s20;s3s4s8;s3;s23;s15;s16;s17;s18;s8;s19;s20;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 11.439395 0.000000 7.313750 12.673911 0.000000 7.195540 10.408814 2.357153 0.000000 5.264135 6.826953 6.555029 4.774468 0.000000 4.665748 9.017566 4.304052 2.952206 2.346224 0.000000 3.093239 8.362614 7.785488 6.695650 2.859798 3.744435 0.000000 5.180774 11.306652 2.242300 2.398495 4.725281 2.379083 5.576504 0.000000 5.388563 6.126935 7.866883 6.132758 1.358355 3.589871 2.450913 5.941750 0.000000 2.812748 8.880052 6.411836 5.431387 2.451432 2.495802 1.378532 4.198266 2.753747 0.000000 4.141334 8.194660 5.661670 4.272083 1.377130 1.377794 2.472998 3.622074 2.353276 1.456150 0.000000 6.837052 4.641319 8.909272 6.947290 2.427653 4.771858 3.811852 7.150520 1.486191 4.239937 3.698387 0.000000 4.109025 10.330572 3.622523 3.087849 3.564178 1.342941 4.173357 1.404037 4.676056 2.795647 2.323414 5.978129 0.000000 1.805449 10.307355 5.910414 5.478391 3.725118 2.860425 2.458594 3.682453 4.183998 1.433385 2.458757 5.669715 2.433704 0.000000 4.436338 7.039425 8.393695 6.964086 2.431877 4.125512 1.343856 6.281451 1.446072 2.320706 2.747872 2.572924 4.901274 3.656235 0.000000 2.767291 10.972909 4.594799 4.498786 4.163417 2.465701 3.713755 2.417220 4.972839 2.445468 2.786437 6.414278 1.447720 1.386692 4.765191 0.000000 7.467400 4.101792 10.286869 8.363273 3.746663 6.082735 4.375513 8.456408 2.550619 5.147483 4.900969 1.422455 7.220640 6.567771 3.031660 7.486535 0.000000 7.833782 4.101432 8.698386 6.533699 2.792626 4.916374 4.956512 7.215409 2.505601 5.081444 4.168975 1.423521 6.233831 6.454196 3.846711 6.953677 2.447156 0.000000 8.877480 2.790493 11.317643 9.261387 4.891788 7.233684 5.785352 9.611080 3.840175 6.519258 6.147313 2.464729 8.440602 7.947169 4.441539 8.812230 1.410104 2.829432 0.000000 9.187545 2.794159 9.884383 7.636697 4.199650 6.276209 6.237276 8.530221 3.808802 6.464873 5.575505 2.464825 7.605917 7.850783 5.035237 8.359095 2.831344 1.407322 2.462707 0.000000 9.629939 1.820478 11.117681 8.923307 5.049616 7.294461 6.562827 9.623094 4.306518 7.059827 6.406122 2.820842 8.586906 8.487783 5.251854 9.174712 2.426480 2.424729 1.408563 1.410228 0.000000 6.544905 11.290246 1.413164 1.242319 5.159688 2.963686 6.583663 1.406965 6.484632 5.233294 4.339088 7.499497 2.538275 4.958263 7.086180 3.778960 8.881966 7.293149 9.904615 8.497424 9.714927 0.000000 8.775327 13.114110 1.492064 2.777581 7.474765 5.389396 9.033966 3.629893 8.824844 7.679907 6.767044 9.713100 4.941951 7.310138 9.513957 6.032609 11.124129 9.302628 12.038878 10.366019 11.677709 2.450821 0.000000 9.571435 14.636342 2.421163 4.267908 8.870798 6.687309 10.206345 4.647968 10.206708 8.831974 8.057253 11.160951 6.039831 8.276974 10.798725 6.926455 12.562605 10.801506 13.515520 11.883502 13.186896 3.729252 1.524930 0.000000 4.984036 6.843259 9.482826 8.046505 3.424405 5.218870 2.068057 7.356744 2.221246 3.297022 3.841219 2.835734 5.968177 4.522470 1.093358 5.729218 2.742715 4.244147 4.097207 5.227912 5.146609 8.179266 10.607174 11.890032 0.000000 2.907134 12.066643 4.539495 4.984634 5.256206 3.440865 4.614250 2.643791 6.050849 3.444329 3.879562 7.500977 2.218557 2.161025 5.756152 1.093944 8.548447 8.045103 9.886682 9.449741 10.267489 4.045473 6.028716 6.700775 6.669966 0.000000 7.028796 4.942110 10.671390 8.900172 4.144159 6.383706 4.006457 8.709365 2.805534 5.019778 5.088735 2.197912 7.394836 6.378436 2.722356 7.448021 1.094173 3.450810 2.151635 3.925183 3.407486 9.290061 11.618365 13.010601 2.068368 8.464021 0.000000 7.649609 4.975013 7.713155 5.497223 2.393616 4.171519 5.015680 6.367197 2.676636 4.838510 3.687417 2.165081 5.513525 6.109245 4.121040 6.404107 3.429533 1.093921 3.923126 2.181068 3.426235 6.320687 8.253370 9.760945 4.751008 7.476537 4.347377 0.000000 5.145576 12.275925 2.231157 3.223744 5.605274 3.280999 6.087365 1.022500 6.755299 4.724848 4.404104 8.031104 2.081592 3.916744 6.939980 2.535857 9.296079 8.177028 10.495824 9.510160 10.570706 2.043882 3.722983 4.427821 7.986519 2.313405 9.473411 7.358134 0.000000 9.487846 2.918801 12.358272 10.332521 5.874442 8.220457 6.427818 10.599245 4.729488 7.304099 7.074554 3.458039 9.389008 8.711880 5.100143 9.664671 2.181899 3.922874 1.093488 3.450220 2.177123 10.946390 13.109316 14.578862 4.549176 10.721729 2.481273 5.016606 11.458999 0.000000 9.995366 2.925123 9.953425 7.634493 4.837142 6.688455 7.135056 8.815965 4.684414 7.218158 6.181648 3.458119 8.031395 8.556093 5.995395 8.925570 3.924804 2.179586 3.450280 1.093498 2.179111 8.608150 10.279870 11.804759 6.269863 10.001790 5.018543 2.527943 9.822918 4.348264 0.000000 9.081981 12.771927 2.117855 2.718190 7.395642 5.448517 9.127116 3.959752 8.745115 7.803997 6.801621 9.547246 5.163722 7.551963 9.517520 6.337847 10.961438 9.053731 11.816245 10.058062 11.389993 2.699264 1.105027 2.199532 10.603224 6.433750 11.506841 7.991833 4.196723 12.893478 9.916424 0.000000 9.080131 12.756009 2.117725 2.715425 7.384713 5.440877 9.119159 3.958270 8.733680 7.797149 6.793114 9.534098 5.159811 7.548225 9.507466 6.335988 10.947472 9.040213 11.801260 10.043563 11.374814 2.697334 1.105029 2.199426 10.592722 6.434889 11.493254 7.979149 4.197185 12.878090 9.901958 1.790347 0.000000 10.639063 15.099895 3.392718 4.907060 9.636198 7.541496 11.145424 5.634724 10.987460 9.779530 8.919084 11.854200 7.004411 9.298082 11.666931 7.964828 13.269391 11.386125 14.152064 12.389939 13.730498 4.584666 2.163438 1.105094 12.760277 7.783315 13.778926 10.319528 5.493947 15.229270 12.220842 2.547231 2.546607 0.000000 9.447621 15.031969 2.677489 4.691269 9.111016 6.881757 10.272118 4.745199 10.422505 8.900251 8.224107 11.435402 6.128628 8.252008 10.933621 6.890229 12.818874 11.149193 13.814940 12.269168 13.544780 4.013433 2.179208 1.103429 12.015902 6.570099 13.218187 10.132201 4.393168 14.864530 12.237690 3.114316 2.548041 1.789965 0.000000 9.450583 15.045896 2.678416 4.693340 9.120621 6.888632 10.280172 4.747427 10.432865 8.907244 8.232000 11.447039 6.132908 8.256528 10.943262 6.893058 12.831502 11.160694 13.828360 12.281491 13.558033 4.015470 2.179360 1.103433 12.026066 6.570184 13.230781 10.142688 4.393866 14.878503 12.249741 2.547911 3.114360 1.789950 1.791229 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C16H12Cl2N4O2</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="-1.94461"
                                 y3="4.54581"
                                 z3="-0.000114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="7.209978"
                                 y3="-2.313729"
                                 z3="0.001244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-5.456156"
                                 y3="-1.869793"
                                 z3="0.002876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.196364"
                                 y3="-2.539998"
                                 z3="-0.015369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.80865"
                                 y3="0.059089"
                                 z3="-0.002569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.53206"
                                 y3="-0.101661"
                                 z3="-0.003935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="0.684544"
                                 y3="2.916188"
                                 z3="0.002563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-3.906571"
                                 y3="-0.249096"
                                 z3="-0.003032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.939821"
                                 y3="0.811135"
                                 z3="0.000248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.464219"
                                 y3="2.15416"
                                 z3="-0.000132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.41078"
                                 y3="0.698993"
                                 z3="-0.002521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.23617"
                                 y3="0.08433"
                                 z3="0.000681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.726649"
                                 y3="0.511893"
                                 z3="-0.003332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.768356"
                                 y3="2.748986"
                                 z3="-0.000715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.854308"
                                 y3="2.254674"
                                 z3="0.002956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.901071"
                                 y3="1.949067"
                                 z3="-0.002143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.489843"
                                 y3="0.756374"
                                 z3="0.006843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.226025"
                                 y3="-1.339142"
                                 z3="-0.005259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.700359"
                                 y3="0.033155"
                                 z3="0.007196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.426109"
                                 y3="-2.074227"
                                 z3="-0.005148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.650487"
                                 y3="-1.374512"
                                 z3="0.001076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.060598"
                                 y3="-1.647601"
                                 z3="-0.006221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-5.866669"
                                 y3="-3.304273"
                                 z3="0.002093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-7.391401"
                                 y3="-3.324677"
                                 z3="0.015843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.752255"
                                 y3="2.878465"
                                 z3="0.00552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.900139"
                                 y3="2.394687"
                                 z3="-0.002517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.546267"
                                 y3="1.849081"
                                 z3="0.011441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.256954"
                                 y3="-1.846629"
                                 z3="-0.009825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.793001"
                                 y3="0.260532"
                                 z3="0.002093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="6.662256"
                                 y3="0.5532"
                                 z3="0.012043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.412285"
                                 y3="-3.167628"
                                 z3="-0.009644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.44484"
                                 y3="-3.786293"
                                 z3="-0.898352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.428779"
                                 y3="-3.791673"
                                 z3="0.891914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-7.749211"
                                 y3="-4.370241"
                                 z3="0.016667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-7.785464"
                                 y3="-2.823192"
                                 z3="0.916278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-7.801887"
                                 y3="-2.819013"
                                 z3="-0.87487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a31" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a33" order="S"/>
                           <bond atomRefs2="a23 a32" order="S"/>
                           <bond atomRefs2="a24 a34" order="S"/>
                           <bond atomRefs2="a24 a36" order="S"/>
                           <bond atomRefs2="a24 a35" order="S"/>
                        </bondArray>
                        <formula concise="C16H12Cl2N4O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">351.1027999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H12Cl2N4O2/c1-2-24-16(23)22-13-7-11(18)14-15(21-13)20-12(8-19-14)9-3-5-10(17)6-4-9/h3-8,22H,2H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,23,17,18,19,20,16,15,12,21,14,9,13,10,11,22,2,1,7,5,6,8,4,3/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,20.2,21.2,23.1/rA:36ClClOO1N2N2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;;;s5;s7;s5s6s10;s9;s6s8;s1s10;s7s9;s13s14;s12;s12;s17;s18;s2s19s20;s3s4s8;s3;s23;s15;s16;s17;s18;s8;s19;s20;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2589111 0.0799380 0.0611277</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= 15576 NPrTT= 79144 LenC2= 11676 LenP2D= 35847.</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= 280 RedAO= T EigKep= 5.05D-04 NBF= 280</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280</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= 248 248 248 248 248 MxSgAt= 36 MxSgA2= 36.</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">-1904.66022497553</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1904.26634879132</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.393876184214</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1904.80371403496</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.537365243643</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1904.89963214534</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.095918110379</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1905.02337290153</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.123740756185</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1905.05148298534</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.028110083815</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1905.05427482862</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002791843277</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1905.05478954243</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000514713811</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1905.05485890380</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000069361373</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1905.05486512396</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006220158</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1905.05496417247</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000099048515</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1905.05496384297</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000329507</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1905.05496449390</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000650934</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1905.05496470626</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000212357</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1905.05496478584</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000079582</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1905.05496479098</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005142</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1905.05496479158</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000595</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1905.05496479164</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000062</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1905.05496479165</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000013</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">-1905.05496479</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.897934931366e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.568075761586e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.722043776422e+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=785188988.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      257638 IEndB=      257638 NGot=   939524096 MDV=   165428989</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   165428989 LenY=   165350148</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=  39340 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=    36.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     37 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=111111111111111111111111111111111111</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= 939523452 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=784942409.</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= 39340 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 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 0 Test12= 1.74D-14 1.00D-09 XBig12= 1.41D+03 2.84D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 108 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 1 Test12= 1.74D-14 1.00D-09 XBig12= 3.06D+02 3.87D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 2 Test12= 1.74D-14 1.00D-09 XBig12= 1.68D+00 2.23D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 3 Test12= 1.74D-14 1.00D-09 XBig12= 1.74D-03 5.34D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">95 vectors produced by pass 4 Test12= 1.74D-14 1.00D-09 XBig12= 4.82D-07 4.99D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">28 vectors produced by pass 5 Test12= 1.74D-14 1.00D-09 XBig12= 6.68D-11 8.27D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.74D-14 1.00D-09 XBig12= 1.38D-14 9.87D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.49D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 557 with 111 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 280.27 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">465.621 -25.253 281.890 0.127 0.246 93.312</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">840.366 -55.536 567.131 0.384 0.894 142.711</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">PT3171.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-25T13:58:00.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="93">-100.72374 -100.71157 -18.81130 -18.76406 -14.06811 -14.03704 -14.02404 -14.01489 -10.06346 -10.01959 -10.00197 -9.99852 -9.98053 -9.97954 -9.97790 -9.96483 -9.96420 -9.95327 -9.94004 -9.93472 -9.93315 -9.93009 -9.92357 -9.90291 -9.20251 -9.19057 -7.02864 -7.01629 -7.01478 -7.01355 -7.00275 -7.00216 -1.02186 -0.94247 -0.93780 -0.91178 -0.86849 -0.85433 -0.82110 -0.81408 -0.77658 -0.73760 -0.73554 -0.71025 -0.70220 -0.68788 -0.64782 -0.63082 -0.60748 -0.57526 -0.57190 -0.55998 -0.54209 -0.53760 -0.51113 -0.50106 -0.49175 -0.47309 -0.46209 -0.44754 -0.44165 -0.42813 -0.42808 -0.42457 -0.41310 -0.40482 -0.39993 -0.39918 -0.39656 -0.37941 -0.37498 -0.36881 -0.35949 -0.35720 -0.34889 -0.34270 -0.33010 -0.32860 -0.31853 -0.31429 -0.30768 -0.28747 -0.28220 -0.27641 -0.26315 -0.26173 -0.25556 -0.25048 -0.25002 -0.23538 -0.23011 -0.22296 -0.20544</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="187">-0.12783 -0.09491 -0.06501 -0.05643 -0.04954 -0.03399 -0.02106 -0.01532 0.01912 0.03653 0.05104 0.07946 0.07997 0.08126 0.10070 0.10159 0.11150 0.11419 0.11752 0.13030 0.13890 0.14990 0.15210 0.15624 0.15693 0.15819 0.16858 0.18043 0.18298 0.18653 0.19125 0.19534 0.20549 0.21530 0.21683 0.22426 0.23082 0.23899 0.23995 0.25554 0.25565 0.25889 0.26358 0.26361 0.27635 0.28460 0.28652 0.29030 0.29543 0.29945 0.30107 0.30537 0.31059 0.31537 0.32153 0.33165 0.33234 0.34273 0.34798 0.35106 0.35566 0.35887 0.36034 0.36427 0.37938 0.38406 0.38480 0.39558 0.40420 0.40489 0.41005 0.41143 0.41600 0.41895 0.43648 0.44339 0.44694 0.46486 0.46889 0.46982 0.48057 0.49856 0.50482 0.51627 0.52486 0.53618 0.54547 0.54727 0.54781 0.56187 0.57437 0.58786 0.59257 0.60766 0.61198 0.62867 0.64019 0.66568 0.67512 0.67574 0.67881 0.68537 0.68814 0.70178 0.70983 0.71394 0.73670 0.74810 0.74862 0.76591 0.77308 0.78909 0.80041 0.81688 0.82465 0.83908 0.84850 0.85924 0.87362 0.89850 0.90806 0.91630 0.93141 0.94165 0.95601 0.96012 0.97725 0.99115 1.00743 1.02308 1.03287 1.05724 1.06373 1.06979 1.07289 1.09115 1.09923 1.11051 1.12059 1.13089 1.19324 1.21880 1.22657 1.23649 1.27514 1.28819 1.32043 1.36403 1.38512 1.45273 1.50022 1.50469 1.55914 1.65163 1.70828 5.85967 5.86640 5.89333 5.89705 5.89927 5.90143 8.79971 8.83990 22.24602 22.33477 22.36850 22.45970 22.48283 22.48729 22.54687 22.55967 22.56168 22.59709 22.60999 22.61848 22.68747 22.68968 22.71252 22.76256 31.46189 31.52565 31.53872 31.56914 41.50067 41.52243 217.70157 217.74762</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="36">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="36">Cl Cl O O N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="36">0.010120 -0.044915 -0.321327 -0.189568 0.025580 0.073953 0.045508 -0.446647 0.139474 0.187997 -0.207932 0.327263 0.176368 -0.166495 -0.436552 -0.362928 -0.327665 -0.345031 -0.226912 -0.213050 -0.104525 0.258722 -0.215069 -0.672151 0.243160 0.259127 0.225404 0.304510 0.344444 0.258015 0.261097 0.232377 0.232449 0.216072 0.229581 0.229547</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="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">Cl Cl O O N N N N C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="24">0.010120 -0.044915 -0.321327 -0.189568 0.025580 0.073953 0.045508 -0.102203 0.139474 0.187997 -0.207932 0.327263 0.176368 -0.166495 -0.193392 -0.103801 -0.102260 -0.040521 0.031103 0.048047 -0.104525 0.258722 0.249757 0.003048</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.55992568e+00 3.43981664e-01 9.17792913e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.65621213e+02 -2.52534500e+01 2.81890082e+02 1.26978909e-01 2.46193615e-01 9.33124530e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-5.7344 -3.0386 -0.0010 -0.0009 0.0013 1.9726 11.0969 18.0874 31.9326</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="102">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="102">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="102">10.8364 18.0461 31.9283 34.8602 38.5046 53.4997 78.1206 83.0918 107.6236 140.2233 151.2339 156.5001 190.6768 219.2659 224.2100 231.4556 247.1116 288.4104 288.8617 301.8697 331.4172 367.0462 374.1994 405.3602 409.3892 449.4677 452.4744 509.8860 549.5392 558.9843 577.6162 596.7598 624.1085 634.3060 637.6332 646.0223 690.1904 710.7470 713.2951 723.8234 726.3816 774.1859 800.8717 808.1304 826.3171 831.8553 852.0829 855.6115 864.2326 907.1091 924.6509 957.3311 966.4254 993.0161 1002.5864 1003.5247 1041.5258 1061.8017 1074.6130 1104.7654 1114.7200 1121.7003 1139.9241 1159.7130 1188.0119 1215.8361 1243.2729 1251.5703 1291.8048 1293.1607 1303.6684 1328.0233 1353.8922 1358.7398 1383.6263 1399.0765 1400.4419 1423.8254 1459.3639 1463.4379 1466.9509 1476.3883 1489.2330 1496.7630 1507.3336 1525.2864 1576.6728 1594.8236 1600.8582 1700.8858 2996.3740 3010.0045 3068.5061 3093.7190 3107.1180 3147.3712 3157.8777 3159.1644 3159.6415 3174.7413 3178.5958 3546.1611</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="102">3.9680 3.7353 9.8797 5.9803 6.2152 3.1031 6.8937 7.5369 4.1670 4.5684 5.6368 15.1605 5.5008 6.8315 9.4390 9.4974 1.2486 4.7502 7.8877 7.2119 7.7610 3.7563 10.0382 2.8857 6.2537 8.6154 5.8492 4.0355 7.6646 7.6746 6.4047 9.0501 7.4317 10.4773 1.9526 2.3276 3.4657 7.4804 4.8737 6.8794 3.2516 6.4393 1.0962 4.4151 1.5103 7.8847 1.6944 1.4187 4.6282 1.6265 6.6003 1.3691 6.8509 4.6198 1.3515 3.4494 3.8410 4.0240 2.4949 2.7657 1.4123 2.8946 1.4675 3.5563 1.1468 1.7850 7.3546 1.1283 3.5876 1.7818 1.9769 3.5869 4.7200 1.3537 6.4898 3.6389 1.2942 3.1591 3.0720 1.0403 4.5756 1.0773 1.1018 3.2190 4.6001 3.2237 7.5706 6.5332 6.4483 8.7914 1.0357 1.0581 1.1069 1.0986 1.1028 1.0902 1.0938 1.0891 1.0891 1.0961 1.0975 1.0763</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="102">0.0003 0.0007 0.0059 0.0043 0.0054 0.0052 0.0248 0.0307 0.0284 0.0529 0.0760 0.2188 0.1178 0.1935 0.2796 0.2998 0.0449 0.2328 0.3878 0.3872 0.5022 0.2982 0.8282 0.2794 0.6175 1.0255 0.7056 0.6181 1.3637 1.4129 1.2590 1.8989 1.7055 2.4837 0.4678 0.5723 0.9727 2.2264 1.4610 2.1236 1.0108 2.2739 0.4143 1.6989 0.6076 3.2146 0.7248 0.6119 2.0367 0.7886 3.3249 0.7393 3.7699 2.6840 0.8004 2.0467 2.4549 2.6730 1.6975 1.9888 1.0340 2.1458 1.1235 2.8180 0.9536 1.5547 6.6979 1.0413 3.5273 1.7555 1.9796 3.7272 5.0975 1.4725 7.3201 4.1966 1.4954 3.7733 3.8548 1.3126 5.8013 1.3836 1.4398 4.2489 6.1580 4.4189 11.0883 9.7905 9.7365 14.9851 5.4787 5.6482 6.1404 6.1951 6.2725 6.3630 6.4266 6.4041 6.4061 6.5093 6.5334 7.9745</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="102">1.3462 0.0729 0.0357 0.0082 0.2522 2.2991 0.2551 0.6175 0.0010 11.2299 3.1442 0.8156 0.4806 1.9808 3.7745 1.4303 1.3883 0.0221 6.4810 8.2699 0.0085 8.9585 3.1021 0.0090 2.8888 17.5313 0.3145 36.1079 4.1930 8.8775 0.5743 1.6380 3.7210 11.9787 32.0283 13.2354 11.3251 25.8464 52.5791 9.2206 2.9502 0.6356 4.1093 2.3675 16.6990 47.1543 42.9017 57.3576 2.4022 9.8068 70.7047 0.2167 78.7146 140.9121 1.1651 8.8723 428.9433 26.0565 90.4437 268.1355 5.6124 280.3238 5.0968 258.2228 28.3177 5.8633 17.1519 0.0013 88.7926 94.0846 14.8441 16.5951 18.3689 15.5147 37.2014 4.9451 35.6068 45.9217 36.3975 12.4670 702.7429 10.5725 11.9551 39.4674 659.3021 510.2687 9.4733 225.7027 65.2103 161.1282 24.8144 20.0048 7.2794 28.8001 45.3307 10.3535 0.5975 4.4564 2.6577 5.6247 8.0138 72.8173</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="36">17 17 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                        x3="-7.137499"
                        y3="2.828546"
                        z3="-0.075217"/>
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                        x3="5.461083"
                        y3="1.449643"
                        z3="-0.026414"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.257064"
                        y3="2.284056"
                        z3="-0.073572"/>
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                        id="a5"
                        x3="-0.929255"
                        y3="-0.009771"
                        z3="0.019364"/>
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                        x3="1.416933"
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                        z3="0.018291"/>
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                        x3="-1.016859"
                        y3="-2.866313"
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                        id="a8"
                        x3="3.795844"
                        y3="-0.051267"
                        z3="0.020033"/>
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                        y3="-0.675567"
                        z3="0.045438"/>
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                        y3="-2.191864"
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                        y3="-0.737695"
                        z3="0.044675"/>
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                        x3="-3.35199"
                        y3="0.144671"
                        z3="0.017399"/>
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                        id="a13"
                        x3="2.562857"
                        y3="-0.72248"
                        z3="0.04318"/>
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                        id="a14"
                        x3="1.441689"
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                        y3="-2.167703"
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                        z3="0.015954"/>
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                        z3="-0.066313"/>
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                        id="a21"
                        x3="-5.651766"
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                        z3="-0.038883"/>
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                        id="a22"
                        x3="4.052911"
                        y3="1.331062"
                        z3="-0.031296"/>
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                        id="a23"
                        x3="5.976595"
                        y3="2.848946"
                        z3="-0.075944"/>
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                        id="a24"
                        x3="7.498659"
                        y3="2.757025"
                        z3="-0.059086"/>
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                        x3="-3.076113"
                        y3="-2.675731"
                        z3="0.120405"/>
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                        id="a26"
                        x3="3.593841"
                        y3="-2.685715"
                        z3="0.112271"/>
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                        id="a27"
                        x3="-4.789054"
                        y3="-1.516938"
                        z3="0.086104"/>
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                        id="a28"
                        x3="-2.232605"
                        y3="1.996406"
                        z3="-0.057649"/>
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                        id="a29"
                        x3="4.642143"
                        y3="-0.624553"
                        z3="0.045062"/>
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                        id="a30"
                        x3="-6.803374"
                        y3="-0.068917"
                        z3="0.036431"/>
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                        id="a31"
                        x3="-4.284302"
                        y3="3.472355"
                        z3="-0.108712"/>
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                        x3="5.591522"
                        y3="3.329216"
                        z3="-0.993628"/>
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                        id="a33"
                        x3="5.576021"
                        y3="3.39805"
                        z3="0.795328"/>
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                        id="a34"
                        x3="7.93284"
                        y3="3.772665"
                        z3="-0.093646"/>
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                        id="a35"
                        x3="7.854601"
                        y3="2.259407"
                        z3="0.859194"/>
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                        id="a36"
                        x3="7.870552"
                        y3="2.191713"
                        z3="-0.930684"/>
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               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a33" order="S"/>
                  <bond atomRefs2="a23 a32" order="S"/>
                  <bond atomRefs2="a24 a34" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a24 a35" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">351.1027999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H12Cl2N4O2/c1-2-24-16(23)22-13-7-11(18)14-15(21-13)20-12(8-19-14)9-3-5-10(17)6-4-9/h3-8,22H,2H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,23,17,18,19,20,16,15,12,21,14,9,13,10,11,22,2,1,7,5,6,8,4,3/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,20.2,21.2,23.1/rA:36ClClOO1N2N2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;;;s5;s7;s5s6s10;s9;s6s8;s1s10;s7s9;s13s14;s12;s12;s17;s18;s2s19s20;s3s4s8;s3;s23;s15;s16;s17;s18;s8;s19;s20;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
