<?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-KIMIK2070</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000264766</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">5-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="-5.74281"
                        y3="-1.28996"
                        z3="-2.05289"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.9450"
                        y3="-3.02596"
                        z3="0.28199"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.14008"
                        y3="-1.8389"
                        z3="0.26979"/>
                  <atom elementType="O"
                        id="a4"
                        x3="6.50689"
                        y3="0.98779"
                        z3="-0.63154"/>
                  <atom elementType="O"
                        id="a5"
                        x3="6.22098"
                        y3="-1.15915"
                        z3="-0.67113"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-2.69757"
                        y3="1.69752"
                        z3="0.51438"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-4.13429"
                        y3="1.48041"
                        z3="-1.2712"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-2.84573"
                        y3="-0.64983"
                        z3="1.39163"/>
                  <atom elementType="N"
                        id="a9"
                        x3="1.35236"
                        y3="-1.96239"
                        z3="0.2395"/>
                  <atom elementType="N"
                        id="a10"
                        x3="5.82188"
                        y3="-0.01662"
                        z3="-0.54326"/>
                  <atom elementType="N"
                        id="a11"
                        x3="-4.3586"
                        y3="-2.03189"
                        z3="0.05775"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.26694"
                        y3="2.20253"
                        z3="0.83057"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.68708"
                        y3="2.2719"
                        z3="1.41864"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.19216"
                        y3="0.76008"
                        z3="0.60485"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.64102"
                        y3="0.56479"
                        z3="0.30016"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.1451"
                        y3="0.37381"
                        z3="0.52798"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.17978"
                        y3="-0.73784"
                        z3="0.13848"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.32222"
                        y3="2.31806"
                        z3="-0.61295"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.52266"
                        y3="1.65768"
                        z3="0.16263"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.0540"
                        y3="0.25477"
                        z3="-0.59595"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.5451"
                        y3="-0.93433"
                        z3="-0.13204"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.87167"
                        y3="1.47884"
                        z3="-0.11162"/>
                  <atom elementType="C"
                        id="a23"
                        x3="4.38307"
                        y3="0.17418"
                        z3="-0.25602"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-4.6485"
                        y3="-1.0169"
                        z3="-0.77724"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-3.47048"
                        y3="-1.81274"
                        z3="1.10026"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.41796"
                        y3="2.72154"
                        z3="1.53436"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.22286"
                        y3="2.76706"
                        z3="-0.12313"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.95977"
                        y3="3.33048"
                        z3="1.63714"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.73046"
                        y3="1.71859"
                        z3="2.3919"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.09828"
                        y3="0.12718"
                        z3="1.4857"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.41593"
                        y3="0.29684"
                        z3="-0.21773"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.14534"
                        y3="3.35623"
                        z3="-0.8633"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.14396"
                        y3="2.67666"
                        z3="0.27023"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.94972"
                        y3="-1.95738"
                        z3="-0.24449"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.54851"
                        y3="2.3378"
                        z3="-0.21772"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.26434"
                        y3="-2.68556"
                        z3="1.74498"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a35" order="S"/>
                  <bond atomRefs2="a25 a36" order="S"/>
               </bondArray>
               <formula concise="C14H11ClN6O4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">351.6405999999998</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/C14H11ClN6O4/c15-13-12-14(17-7-16-13)19(8-18-12)5-1-2-9-3-4-10(20(22)23)6-11(9)21(24)25/h3-4,6-8H,1-2,5H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,14,19,22,13,21,25,18,15,23,17,20,24,16,1,11,8,7,6,10,9,4,5,2,3/E:(22,23)(24,25)/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,18.2,22.1,23.1,24.1,25.1/rA:36ClO1O1O1O1NN2N2NNN2CCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;s2s3;s4s5;;;s6s12;s12;s14;s6s8;s9s15;s6s7;s15;s7s16;s17;s19;s10s21s22;s1s11s20;s8s11;s12;s12;s13;s13;s14;s14;s18;s19;s21;s22;s25;/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-10992.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=000264766.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">000264766</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 16 16 16 16 14 14 14 14 14 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">3 0 0 0 0 2 2 2 2 2 2 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</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 4 5 6 6 6 7 7 8 8 9 10 11 11 12 12 12 12 13 13 14 14 14 15 15 16 17 18 19 19 20 21 21 22 22 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">24 9 9 10 10 13 16 18 18 20 16 25 17 23 24 25 13 14 26 27 28 29 15 30 31 17 19 20 21 32 22 33 24 23 34 23 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="38">1.7028 1.2183 1.2189 1.219 1.217 1.4726 1.3974 1.4304 1.3395 1.4016 1.3723 1.3519 1.4813 1.4796 1.3459 1.3869 1.5386 1.5305 1.1108 1.1091 1.1148 1.1204 1.4934 1.1229 1.1229 1.4189 1.4109 1.4503 1.4057 1.0825 1.3882 1.0924 1.4154 1.3951 1.1059 1.4087 1.0987 1.1045</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="63">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 A62 A63</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="63">13 13 16 18 16 2 2 3 4 4 5 24 13 13 13 14 14 26 6 6 6 12 12 28 12 12 12 15 15 30 14 14 17 6 6 8 9 9 15 6 6 7 15 15 22 7 7 16 17 17 23 19 19 23 10 10 21 1 1 11 8 8 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="63">6 6 6 7 8 9 9 9 10 10 10 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 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 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="63">16 18 18 20 25 3 17 17 5 23 23 25 14 26 27 26 27 27 12 28 29 28 29 29 15 30 31 30 31 31 17 19 19 8 20 20 15 21 21 7 32 32 22 33 33 16 24 24 23 34 34 23 35 35 21 22 22 11 20 20 11 36 36</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="63">125.6797 127.906 106.1858 105.9827 113.9031 124.8465 116.8939 118.2591 125.569 117.0193 117.4117 119.0183 112.0694 107.8113 110.0218 110.418 109.9356 106.4082 112.3987 108.8372 108.3132 110.0905 110.2114 106.8121 116.3829 109.7512 109.5355 109.7122 108.7822 101.6575 120.7762 121.6583 117.5654 130.0036 105.7186 124.2754 122.62 116.1104 121.2695 112.3789 121.8006 125.8128 121.7841 119.7568 118.4589 109.7219 134.4157 115.8624 119.304 120.282 120.414 119.4949 121.1314 119.3737 119.927 119.4952 120.5777 118.8339 120.6613 120.5048 126.431 117.8856 115.6834</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="63">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="90">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 D83 D84 D85 D86 D87 D88 D89 D90</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="90">16 16 16 18 18 18 13 13 18 18 13 13 16 16 20 20 18 18 25 25 16 16 2 2 3 3 4 4 5 5 25 25 24 24 14 14 14 26 26 26 27 27 27 13 13 13 26 26 26 27 27 27 12 12 30 30 31 31 14 14 19 19 14 14 17 17 6 6 8 8 9 9 15 15 15 15 33 33 7 7 16 16 17 17 34 34 19 19 35 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="90">6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="90">13 13 13 13 13 13 16 16 16 16 18 18 18 18 18 18 20 20 16 16 25 25 17 17 17 17 23 23 23 23 24 24 25 25 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 23 23 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="90">12 28 29 12 28 29 8 20 8 20 7 32 7 32 6 32 16 24 6 20 11 36 15 21 15 21 21 22 21 22 1 20 8 36 6 28 29 6 28 29 6 28 29 15 30 31 15 30 31 15 30 31 17 19 17 19 17 19 9 21 9 21 22 33 22 33 7 24 7 24 23 34 23 34 23 35 23 35 1 11 1 11 10 22 10 22 10 21 10 21</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="90">92.6221 -145.1584 -29.3847 -81.1124 41.1072 156.8808 4.7075 -175.8415 179.5632 -0.9858 175.864 -5.0891 1.1604 -179.7926 -0.7946 -179.7958 0.1362 -179.7856 179.9246 0.564 -0.8501 179.0807 -169.4083 10.7061 10.8165 -169.0691 -179.5041 0.5699 0.4943 -179.4317 -179.8297 0.1213 0.5383 -179.3938 -62.5098 175.9833 58.413 175.7775 54.2706 -63.2997 60.1282 -61.3786 -178.949 -168.1055 -42.7849 68.0211 -47.8989 77.4218 -171.7722 69.2076 -165.4718 -54.6658 176.9356 -3.0539 51.5953 -128.3943 -58.8039 121.2065 0.9185 -179.2017 -179.0916 0.7883 179.5568 -0.6086 -0.4331 179.4015 0.561 -179.501 -179.9479 -0.0099 179.2834 -0.7591 -0.6039 179.3536 -0.1013 179.9275 -179.938 0.0908 -0.4805 179.5694 179.6012 -0.3489 -179.8806 0.0447 0.1621 -179.9127 -179.7702 0.3042 0.2014 -179.7241</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="90">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">201</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= 80757 LenC2= 12635 LenP2D= 39836.</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= 3.62D-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 201</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">0.00109 0.00224 0.00301 0.00497 0.00639 0.00812 0.01136 0.01491 0.01562 0.01637 0.01657 0.01684 0.01736 0.01891 0.01930 0.02027 0.02036 0.02066 0.02092 0.02126 0.02132 0.02144 0.02180 0.03658 0.03722 0.03754 0.04094 0.04699 0.04868 0.05308 0.05411 0.08236 0.09407 0.09609 0.09788 0.10062 0.12280 0.12880 0.13354 0.15271 0.15930 0.15988 0.16007 0.16089 0.19237 0.21907 0.22068 0.22393 0.22526 0.23200 0.23467 0.24180 0.24495 0.24877 0.24942 0.24996 0.25002 0.25007 0.25055 0.25094 0.25287 0.26316 0.26480 0.28436 0.29349 0.29539 0.31283 0.31392 0.31682 0.32190 0.32531 0.32781 0.33092 0.33258 0.33786 0.33891 0.34087 0.34575 0.34967 0.35379 0.35695 0.35935 0.39076 0.39943 0.41424 0.41992 0.42980 0.43116 0.44405 0.45800 0.45921 0.46605 0.47210 0.49460 0.52645 0.54448 0.54867 0.60517 0.72492 0.95901 0.96023 0.96737</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-7.41452952D-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">0.00065793 0.00000021</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000018 0.00000012</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="191">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 A62 A63 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 D83 D84 D85 D86 D87 D88 D89 D90</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="191">3.41835 2.43581 2.43861 2.43811 2.43487 2.78914 2.63895 2.65505 2.54211 2.65536 2.56377 2.57557 2.82143 2.80911 2.53739 2.59829 2.92419 2.91712 2.09365 2.09357 2.08745 2.08709 2.87638 2.09248 2.09062 2.70245 2.68804 2.71971 2.66232 2.05754 2.65714 2.06397 2.67051 2.65149 2.06511 2.66420 2.06578 2.06388 2.19023 2.24300 1.84969 1.81528 1.96600 2.16395 2.05133 2.06778 2.17496 2.05077 2.05745 2.07449 1.95364 1.86662 1.90535 1.93186 1.93353 1.86973 1.97817 1.89225 1.85662 1.92281 1.92288 1.88795 2.01776 1.90912 1.91621 1.91280 1.88812 1.80808 2.15464 2.10818 2.02025 2.23386 1.84102 2.20829 2.12845 2.00702 2.14771 1.98881 2.12621 2.16809 2.14255 2.07680 2.06384 1.92997 2.35922 1.99400 2.06345 2.10767 2.11207 2.07142 2.12569 2.08607 2.07805 2.08436 2.12077 2.06393 2.10272 2.11654 2.20705 2.04599 2.03015 1.74112 -2.40143 -0.37452 -1.37220 0.76843 2.79534 0.02497 -3.12076 -3.13963 -0.00218 3.12006 -0.03384 0.00241 3.13169 -0.00149 -3.13043 0.00000 -3.14098 -3.14052 0.00604 -0.00533 3.13344 -2.74015 0.40004 0.41807 -2.72493 -3.13041 0.00831 0.01081 -3.13366 -3.13956 0.00184 0.00169 -3.13710 -1.03849 3.12108 1.03945 3.12603 1.00241 -1.07921 1.10866 -1.01497 -3.09659 -3.01507 -0.84637 1.12663 -0.93446 1.23424 -3.07595 1.13701 -2.97747 -1.00448 2.95642 -0.16785 0.78964 -2.33464 -1.17046 1.98845 0.02116 -3.11891 -3.13694 0.00617 3.13732 -0.00553 0.01177 -3.13108 0.00141 -3.14065 3.13895 -0.00311 3.12354 -0.01813 -0.01948 3.12204 -0.01560 3.12994 3.12725 -0.01040 -0.00200 3.13979 3.14021 -0.00118 -3.12908 0.01546 0.01259 -3.12606 -3.13726 0.00138 0.00048 3.13912</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="191">0.00008 0.00001 0.00002 0.00003 0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00002 -0.00001 0.00001 -0.00002 -0.00001 -0.00004 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 0.00000 -0.00001 0.00002 0.00002 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00002 -0.00002 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00003 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00004 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00002 -0.00003 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00004 -0.00004 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="191">0.00010 -0.00006 -0.00005 -0.00004 -0.00005 0.00001 0.00001 -0.00005 0.00002 -0.00001 -0.00002 0.00001 -0.00018 -0.00020 -0.00007 -0.00001 0.00001 -0.00004 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00006 0.00003 0.00004 0.00005 0.00000 -0.00005 -0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00000 -0.00004 0.00005 0.00000 0.00000 0.00001 -0.00009 0.00004 0.00004 -0.00004 0.00002 0.00002 0.00002 -0.00006 -0.00006 0.00005 -0.00006 0.00009 0.00004 0.00004 0.00001 -0.00001 -0.00002 -0.00004 0.00003 0.00007 -0.00001 0.00002 -0.00010 0.00005 -0.00006 0.00007 -0.00008 0.00000 -0.00002 -0.00001 0.00003 0.00008 0.00000 -0.00007 0.00002 0.00004 -0.00006 0.00002 0.00001 -0.00003 -0.00001 0.00008 -0.00008 0.00008 -0.00010 0.00002 0.00003 0.00001 -0.00004 0.00004 0.00002 -0.00005 0.00000 -0.00006 0.00006 -0.00004 0.00000 0.00005 0.00051 0.00052 0.00056 0.00007 0.00008 0.00011 -0.00030 -0.00005 0.00006 0.00031 0.00016 0.00030 -0.00021 -0.00008 0.00000 -0.00013 0.00020 0.00000 0.00030 -0.00001 -0.00018 0.00032 -0.00100 -0.00095 -0.00094 -0.00090 -0.00008 -0.00004 -0.00014 -0.00010 0.00004 -0.00020 0.00029 -0.00021 0.00016 0.00013 0.00013 0.00030 0.00028 0.00028 0.00027 0.00024 0.00024 -0.00043 -0.00051 -0.00057 -0.00059 -0.00067 -0.00073 -0.00052 -0.00060 -0.00066 0.00047 0.00051 0.00051 0.00055 0.00060 0.00064 0.00012 0.00006 0.00008 0.00002 -0.00010 -0.00006 -0.00006 -0.00002 -0.00033 -0.00018 -0.00009 0.00007 -0.00001 0.00003 0.00004 0.00008 0.00003 0.00000 -0.00001 -0.00004 0.00001 0.00024 -0.00020 0.00004 -0.00003 -0.00007 -0.00007 -0.00011 0.00000 0.00003 0.00003 0.00007</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="191">0.00020 0.00006 0.00006 0.00007 0.00006 -0.00004 0.00004 -0.00003 0.00001 -0.00003 -0.00001 0.00002 0.00001 0.00005 -0.00004 -0.00003 0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00005 0.00002 -0.00003 -0.00001 0.00002 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00004 -0.00003 0.00001 0.00004 0.00000 -0.00001 0.00001 -0.00002 0.00003 0.00003 0.00002 -0.00003 0.00009 -0.00006 -0.00001 -0.00001 0.00002 0.00003 0.00008 -0.00009 -0.00003 0.00003 0.00000 0.00001 0.00009 -0.00006 0.00002 -0.00007 -0.00003 0.00004 0.00009 -0.00004 -0.00002 0.00003 -0.00002 -0.00005 -0.00006 0.00007 -0.00001 0.00001 -0.00002 0.00002 -0.00003 0.00009 -0.00005 -0.00003 0.00003 0.00001 0.00003 -0.00004 0.00000 0.00000 0.00003 -0.00004 0.00010 -0.00011 0.00000 -0.00001 0.00001 -0.00001 0.00004 0.00003 -0.00007 0.00002 -0.00003 0.00001 -0.00004 0.00003 0.00001 -0.00045 -0.00052 -0.00049 -0.00119 -0.00125 -0.00122 -0.00050 -0.00033 0.00010 0.00027 0.00045 0.00057 -0.00017 -0.00006 -0.00001 -0.00013 0.00019 0.00005 0.00030 0.00009 -0.00007 0.00006 0.00114 0.00095 0.00098 0.00079 -0.00007 -0.00014 0.00006 -0.00001 -0.00001 0.00011 -0.00003 -0.00015 -0.00005 0.00001 0.00002 -0.00008 -0.00002 -0.00001 -0.00002 0.00004 0.00005 0.00048 0.00056 0.00046 0.00044 0.00051 0.00042 0.00047 0.00055 0.00045 -0.00041 -0.00021 -0.00045 -0.00025 -0.00039 -0.00019 0.00004 0.00024 -0.00016 0.00004 -0.00010 -0.00012 0.00009 0.00007 -0.00030 -0.00018 -0.00013 -0.00002 0.00006 0.00006 -0.00013 -0.00013 -0.00014 -0.00002 -0.00011 0.00000 0.00018 0.00006 0.00003 -0.00009 0.00002 0.00009 0.00002 0.00009 0.00011 0.00004 0.00000 -0.00007</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="191">0.00030 0.00000 0.00001 0.00003 0.00000 -0.00003 0.00005 -0.00008 0.00003 -0.00004 -0.00003 0.00003 -0.00017 -0.00015 -0.00011 -0.00004 0.00003 -0.00002 0.00001 -0.00001 -0.00001 -0.00002 0.00004 0.00001 -0.00002 0.00005 0.00005 0.00003 0.00004 0.00001 -0.00006 -0.00002 0.00003 -0.00004 0.00001 0.00006 0.00001 -0.00001 -0.00004 0.00003 0.00003 0.00002 0.00003 -0.00012 0.00014 -0.00002 -0.00005 0.00001 0.00005 0.00006 0.00002 -0.00016 0.00001 -0.00003 0.00009 0.00005 0.00013 -0.00005 0.00001 -0.00009 -0.00007 0.00007 0.00016 -0.00005 0.00001 -0.00007 0.00003 -0.00011 0.00001 -0.00001 -0.00001 -0.00002 -0.00003 0.00005 0.00004 0.00008 -0.00013 -0.00002 0.00006 -0.00005 0.00005 -0.00002 -0.00003 0.00000 0.00012 -0.00011 0.00018 -0.00021 0.00003 0.00002 0.00002 -0.00004 0.00008 0.00004 -0.00012 0.00002 -0.00009 0.00007 -0.00009 0.00003 0.00006 0.00006 0.00001 0.00007 -0.00112 -0.00118 -0.00111 -0.00080 -0.00038 0.00017 0.00059 0.00062 0.00086 -0.00038 -0.00014 -0.00001 -0.00026 0.00039 0.00005 0.00059 0.00009 -0.00025 0.00038 0.00014 0.00001 0.00004 -0.00010 -0.00015 -0.00018 -0.00008 -0.00011 0.00003 -0.00009 0.00026 -0.00036 0.00010 0.00014 0.00015 0.00023 0.00026 0.00027 0.00024 0.00028 0.00029 0.00005 0.00005 -0.00011 -0.00015 -0.00016 -0.00031 -0.00004 -0.00005 -0.00021 0.00006 0.00030 0.00005 0.00030 0.00020 0.00045 0.00015 0.00030 -0.00008 0.00006 -0.00020 -0.00017 0.00003 0.00006 -0.00063 -0.00036 -0.00022 0.00005 0.00004 0.00009 -0.00009 -0.00005 -0.00010 -0.00003 -0.00012 -0.00005 0.00018 0.00030 -0.00017 -0.00005 -0.00001 0.00002 -0.00005 -0.00003 0.00010 0.00007 0.00003 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="191">3.41866 2.43581 2.43862 2.43814 2.43487 2.78911 2.63900 2.65497 2.54214 2.65532 2.56374 2.57560 2.82126 2.80896 2.53729 2.59824 2.92422 2.91710 2.09366 2.09356 2.08744 2.08707 2.87643 2.09249 2.09060 2.70250 2.68809 2.71974 2.66237 2.05755 2.65708 2.06395 2.67054 2.65144 2.06512 2.66426 2.06579 2.06387 2.19019 2.24303 1.84972 1.81530 1.96602 2.16383 2.05146 2.06776 2.17491 2.05078 2.05749 2.07454 1.95366 1.86647 1.90536 1.93183 1.93362 1.86978 1.97830 1.89221 1.85663 1.92273 1.92281 1.88802 2.01793 1.90908 1.91622 1.91273 1.88815 1.80797 2.15466 2.10817 2.02024 2.23385 1.84099 2.20834 2.12850 2.00710 2.14758 1.98880 2.12627 2.16805 2.14260 2.07678 2.06380 1.92997 2.35934 1.99388 2.06363 2.10746 2.11210 2.07144 2.12571 2.08602 2.07813 2.08440 2.12065 2.06395 2.10263 2.11661 2.20696 2.04602 2.03021 1.74119 -2.40142 -0.37445 -1.37332 0.76726 2.79423 0.02417 -3.12114 -3.13947 -0.00159 3.12068 -0.03298 0.00203 3.13155 -0.00149 -3.13069 0.00040 -3.14094 -3.13993 0.00612 -0.00558 3.13382 -2.74001 0.40004 0.41810 -2.72503 -3.13055 0.00813 0.01073 -3.13377 -3.13953 0.00175 0.00195 -3.13747 -1.03839 3.12121 1.03960 3.12626 1.00267 -1.07894 1.10890 -1.01469 -3.09630 -3.01501 -0.84633 1.12651 -0.93461 1.23408 -3.07626 1.13697 -2.97753 -1.00469 2.95648 -0.16755 0.78969 -2.33434 -1.17025 1.98890 0.02132 -3.11861 -3.13703 0.00623 3.13713 -0.00571 0.01181 -3.13103 0.00078 -3.14101 3.13873 -0.00306 3.12358 -0.01804 -0.01957 3.12199 -0.01570 3.12992 3.12712 -0.01044 -0.00182 3.14009 3.14004 -0.00123 -3.12909 0.01548 0.01254 -3.12608 -3.13715 0.00145 0.00051 3.13912</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">0.000082 0.000013 0.002811 0.000658</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.287867e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="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 4 5 6 6 6 7 7 8 8 9 10 11 11 12 12 12 12 13 13 14 14 14 15 15 16 17 18 19 19 20 21 21 22 22 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">24 9 9 10 10 13 16 18 18 20 16 25 17 23 24 25 13 14 26 27 28 29 15 30 31 17 19 20 21 32 22 33 24 23 34 23 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="38">1.8089 1.289 1.2905 1.2902 1.2885 1.4759 1.3965 1.405 1.3452 1.4052 1.3567 1.3629 1.493 1.4865 1.3427 1.375 1.5474 1.5437 1.1079 1.1079 1.1046 1.1044 1.5221 1.1073 1.1063 1.4301 1.4224 1.4392 1.4088 1.0888 1.4061 1.0922 1.4132 1.4031 1.0928 1.4098 1.0932 1.0922</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="63">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 A62 A63</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="63">13 13 16 18 16 2 2 3 4 4 5 24 13 13 13 14 14 26 6 6 6 12 12 28 12 12 12 15 15 30 14 14 17 6 6 8 9 9 15 6 6 7 15 15 22 7 7 16 17 17 23 19 19 23 10 10 21 1 1 11 8 8 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="63">6 6 6 7 8 9 9 9 10 10 10 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 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 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="63">16 18 18 20 25 3 17 17 5 23 23 25 14 26 27 26 27 27 12 28 29 28 29 29 15 30 31 30 31 31 17 19 19 8 20 20 15 21 21 7 32 32 22 33 33 16 24 24 23 34 34 23 35 35 21 22 22 11 20 20 11 36 36</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="63">125.4908 128.5144 105.9796 104.0077 112.6433 123.9852 117.5323 118.475 124.6163 117.5007 117.883 118.8594 111.9352 106.9495 109.1683 110.6874 110.7832 107.1275 113.3409 108.4182 106.3766 110.1692 110.1729 108.1716 115.6093 109.3847 109.7909 109.5952 108.1813 103.5953 123.4519 120.7895 115.7517 127.991 105.4829 126.5256 121.9514 114.9938 123.0548 113.9505 121.8229 124.2225 122.7591 118.9917 118.2492 110.5791 135.1733 114.2475 118.2269 120.7604 121.0127 118.6836 121.7932 119.5228 119.0636 119.425 121.5112 118.2543 120.4769 121.2688 126.4545 117.2264 116.319</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="63">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="89">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 D83 D84 D85 D86 D87 D88 D89</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="89">16 16 16 18 18 18 13 13 18 18 13 13 16 16 20 20 18 18 25 25 16 16 2 2 3 3 4 4 5 5 25 25 24 24 14 14 14 26 26 26 27 27 27 13 13 13 26 26 26 27 27 27 12 12 30 30 31 31 14 14 19 19 14 14 17 17 6 6 8 8 9 9 15 15 15 15 33 33 7 7 16 16 17 17 34 34 19 19 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="89">6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="89">13 13 13 13 13 13 16 16 16 16 18 18 18 18 18 18 20 20 16 16 25 25 17 17 17 17 23 23 23 23 24 24 25 25 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 23 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="89">12 28 29 12 28 29 8 20 8 20 7 32 7 32 6 32 16 24 6 20 11 36 15 21 15 21 21 22 21 22 1 20 8 36 6 28 29 6 28 29 6 28 29 15 30 31 15 30 31 15 30 31 17 19 17 19 17 19 9 21 9 21 22 33 22 33 7 24 7 24 23 34 23 34 23 35 23 35 1 11 1 11 10 22 10 22 10 21 10</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="89">99.759 -137.5916 -21.4582 -78.6214 44.028 160.1615 1.4305 -178.8066 -179.8876 -0.1247 178.7664 -1.9389 0.1381 179.4328 -0.0852 -179.3604 0.0002 -179.9651 -179.9385 0.3458 -0.3055 179.5331 -156.9991 22.9204 23.9535 -156.127 -179.359 0.4759 0.6196 -179.5455 -179.8835 0.1053 0.097 -179.7429 -59.5011 178.8244 59.5561 179.1086 57.434 -61.8343 63.5213 -58.1532 -177.4215 -172.7507 -48.4935 64.5509 -53.5407 70.7166 -176.2391 65.1462 -170.5966 -57.5522 169.3905 -9.6174 45.2429 -133.7649 -67.0623 113.9299 1.2126 -178.7003 -179.7337 0.3534 179.7553 -0.317 0.6744 -179.3979 0.0809 -179.9459 179.8484 -0.1785 178.9656 -1.039 -1.1159 178.8795 -0.8938 179.3325 179.178 -0.5957 -0.1148 179.8967 179.9208 -0.0677 -179.2831 0.8856 0.7215 -179.1098 -179.7515 0.0792 0.0274</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="89">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-5.742808"
                                 y3="-1.289959"
                                 z3="-2.052895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.944998"
                                 y3="-3.025959"
                                 z3="0.281989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.140076"
                                 y3="-1.8389"
                                 z3="0.269794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="6.506888"
                                 y3="0.987792"
                                 z3="-0.63154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.220984"
                                 y3="-1.159149"
                                 z3="-0.671131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-2.697567"
                                 y3="1.697517"
                                 z3="0.514382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-4.134285"
                                 y3="1.480413"
                                 z3="-1.271196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-2.845728"
                                 y3="-0.64983"
                                 z3="1.391626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="1.352359"
                                 y3="-1.962391"
                                 z3="0.239495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="5.82188"
                                 y3="-0.016615"
                                 z3="-0.543261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="-4.358603"
                                 y3="-2.03189"
                                 z3="0.057754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.266942"
                                 y3="2.202529"
                                 z3="0.830572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.687078"
                                 y3="2.271902"
                                 z3="1.418644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.192159"
                                 y3="0.76008"
                                 z3="0.604847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.64102"
                                 y3="0.564793"
                                 z3="0.300155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.145098"
                                 y3="0.373807"
                                 z3="0.527979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.179775"
                                 y3="-0.737838"
                                 z3="0.138475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.322224"
                                 y3="2.318057"
                                 z3="-0.612951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.522665"
                                 y3="1.657676"
                                 z3="0.162632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.053996"
                                 y3="0.254766"
                                 z3="-0.595953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.5451"
                                 y3="-0.934327"
                                 z3="-0.132039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.87167"
                                 y3="1.478835"
                                 z3="-0.111618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.383069"
                                 y3="0.174177"
                                 z3="-0.25602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.648501"
                                 y3="-1.016897"
                                 z3="-0.777238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-3.470484"
                                 y3="-1.812739"
                                 z3="1.100262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.417962"
                                 y3="2.721542"
                                 z3="1.534359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.222856"
                                 y3="2.767061"
                                 z3="-0.123132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.959768"
                                 y3="3.330476"
                                 z3="1.637137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.730462"
                                 y3="1.718592"
                                 z3="2.3919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.098278"
                                 y3="0.127183"
                                 z3="1.485701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.415929"
                                 y3="0.296842"
                                 z3="-0.217732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.145344"
                                 y3="3.356229"
                                 z3="-0.863297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.14396"
                                 y3="2.67666"
                                 z3="0.270234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.949719"
                                 y3="-1.957381"
                                 z3="-0.24449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.548508"
                                 y3="2.337802"
                                 z3="-0.21772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.264342"
                                 y3="-2.685555"
                                 z3="1.744979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a34" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a35" order="S"/>
                           <bond atomRefs2="a25 a36" order="S"/>
                        </bondArray>
                        <formula concise="C14H11ClN6O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">351.6405999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H11ClN6O4/c15-13-12-14(17-7-16-13)19(8-18-12)5-1-2-9-3-4-10(20(22)23)6-11(9)21(24)25/h3-4,6-8H,1-2,5H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,14,19,22,13,21,25,18,15,23,17,20,24,16,1,11,8,7,6,10,9,4,5,2,3/E:(22,23)(24,25)/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,18.2,22.1,23.1,24.1,25.1/rA:36ClO1O1O1O1NN2N2NNN2CCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;s2s3;s4s5;;;s6s12;s12;s14;s6s8;s9s15;s6s7;s15;s7s16;s17;s19;s10s21s22;s1s11s20;s8s11;s12;s12;s13;s13;s14;s14;s18;s19;s21;s22;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 8.219960 0.000000 6.348586 2.160324 0.000000 12.540473 6.144556 7.024164 0.000000 12.044032 4.762087 6.190706 2.166256 0.000000 4.978897 6.627114 4.540736 9.302625 9.439626 0.000000 3.297478 7.725118 5.626958 10.671757 10.703222 2.302082 0.000000 4.546159 5.461533 3.404030 9.708060 9.312338 2.510288 3.645399 0.000000 7.486562 1.218279 1.218933 6.002620 5.017763 5.465564 6.651192 4.546884 0.000000 11.732110 4.976686 6.022016 1.218960 1.216971 8.754304 10.094365 8.903492 4.937142 0.000000 2.630841 6.385440 4.507806 11.298341 10.640517 4.108044 3.762007 2.445014 5.714276 10.395421 0.000000 7.106122 5.703570 4.100400 7.035491 7.459837 2.502589 4.460406 3.885984 4.507557 6.624634 5.938791 0.000000 6.417740 6.523135 4.642956 8.543610 8.869990 1.472649 3.721628 3.143202 5.343950 8.091405 5.245159 1.538645 0.000000 6.818364 4.184588 2.621006 6.438657 6.454323 3.039324 4.770381 3.440294 2.981844 5.797859 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2.665834 3.545971 3.565982 2.738890 6.805538 8.130289 6.576106 2.450116 2.488981 7.981803 5.029727 6.329313 3.828346 2.461640 6.848765 1.405666 7.613765 2.801907 7.705545 0.000000 10.191809 4.915299 5.007757 2.730534 3.576491 6.602619 8.089496 7.205164 4.279281 2.495196 8.949373 4.305759 5.819823 3.816901 2.445573 7.131985 2.799767 7.260010 1.388168 8.034246 2.435245 0.000000 10.387774 4.058881 4.725669 2.305123 2.308248 7.283508 8.676529 7.459841 3.741078 1.479556 9.021198 5.188207 6.637141 4.318345 2.825021 7.571513 2.417003 8.005945 2.416018 8.444295 1.395114 1.408728 0.000000 1.702754 6.973702 4.970154 11.335021 10.870934 3.583639 2.597108 2.844064 6.159385 10.520655 1.345906 5.669904 4.940458 5.338520 6.574237 2.428553 6.895053 3.592759 7.711181 1.415425 8.219379 8.903092 9.124669 0.000000 3.921626 5.609716 3.704930 10.506668 9.873680 3.641779 4.112091 1.351877 4.901340 9.606001 1.386941 5.143714 4.468355 4.503308 5.693883 2.283499 5.831455 4.474434 6.988617 2.737190 7.176949 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4336846 0.0887015 0.0804319</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="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="x:label"
                            size="280">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="280">0.74384 1.22401 0.97480 1.00914 1.10044 0.89495 1.79360 1.80363 1.79126 0.22766 0.22647 0.22767 0.81126 0.94365 0.78330 0.74495 0.92439 0.68004 1.13260 0.85891 0.98313 0.90900 1.27149 1.03259 1.04506 0.35824 0.22444 0.34796 1.13259 0.85889 0.98124 0.92031 0.92919 1.38239 1.04208 0.14451 0.41499 0.35454 1.13260 0.85892 0.98315 0.90547 1.22794 1.06685 1.05429 0.34378 0.24763 0.35328 1.13261 0.85891 0.98391 0.90646 1.32256 0.97666 1.04877 0.39728 0.19132 0.34755 1.15924 0.83096 0.82937 0.71721 1.05920 0.98253 1.03069 0.28166 0.08133 0.18853 1.15982 0.83025 0.89192 0.76485 0.95666 0.89931 1.04796 0.22105 -0.01671 0.27286 1.15973 0.83032 0.88602 0.74021 0.98370 0.91415 1.03467 0.27537 -0.08866 0.27523 1.15948 0.83052 0.89935 0.56313 0.98689 1.01184 0.98894 0.08710 0.14543 0.29452 1.15948 0.83052 0.90120 0.55275 1.02882 0.97093 0.98854 0.19189 0.05129 0.28828 1.15975 0.83034 0.88808 0.72981 0.92311 1.11053 0.89542 0.17784 0.22377 0.01279 1.17425 0.81417 0.72039 0.64229 0.86818 0.88810 0.91664 0.08161 0.12560 0.16534 1.17430 0.81421 0.72726 0.69806 0.82511 0.93586 0.87398 0.07216 0.20001 0.14057 1.17419 0.81411 0.71954 0.66148 0.87055 0.89670 0.93135 0.02787 0.08335 0.24823 1.17441 0.81375 0.76249 0.41203 0.93190 0.91418 0.73305 -0.09792 -0.20918 0.16114 1.17430 0.81410 0.76760 0.27887 0.85721 0.83692 0.88579 0.17287 -0.08064 0.13830 1.17432 0.81379 0.75658 0.43818 0.89190 0.84425 0.85833 -0.09712 -0.07121 0.21482 1.17445 0.81418 0.78231 0.44217 0.81645 0.95027 0.78849 0.16944 0.13497 0.13916 1.17432 0.81396 0.74924 0.57660 0.91775 0.94593 0.77685 -0.00667 0.14439 0.23989 1.17427 0.81400 0.75821 0.34950 0.87163 0.88587 0.86111 0.12711 -0.10104 0.15983 1.17435 0.81391 0.75228 0.61548 0.91196 0.97918 0.73331 0.20109 0.16370 0.19150 1.17438 0.81394 0.75588 0.57997 0.94469 0.94024 0.73130 0.15875 0.12321 0.20107 1.17434 0.81392 0.76599 0.36811 0.79470 0.95463 0.84618 -0.04067 -0.29904 0.21562 1.17434 0.81402 0.75845 0.62129 0.82758 0.91807 0.84016 0.12933 0.19136 0.04595 1.17448 0.81422 0.78492 0.48381 0.78811 0.91162 0.84720 0.19282 0.16013 0.18494 0.51111 0.27792 0.51266 0.26251 0.50904 0.25779 0.50178 0.24036 0.49625 0.24407 0.49739 0.23849 0.51273 0.21102 0.51624 0.21875 0.49178 0.17941 0.50396 0.20555 0.50776 0.24066</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.5288 7.4705 2.9363</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">8.0443</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-204.0520 -147.6924 -150.4717</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.2250 -4.9185 3.9134</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-36.6467 19.7130 16.9336 -2.2250 -4.9185 3.9134</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-22.5683 104.5785 36.7441 34.2886 46.9708 88.5552 58.3251 -3.3832 24.2016 -6.1506</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-15707.3638 -2259.1901 -894.3600 -219.6291 -146.5913 -227.0002 -105.4934 -264.0599 -77.6238 -2707.0793 -2354.1245 -504.8512 1.1035 -119.2041 -29.8843</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-5.911956"
                                 y3="-1.176288"
                                 z3="-2.18677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.226207"
                                 y3="-3.089113"
                                 z3="0.681439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.276144"
                                 y3="-2.038352"
                                 z3="0.152788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="6.5656"
                                 y3="1.184329"
                                 z3="-0.812405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.371513"
                                 y3="-1.089263"
                                 z3="-0.731093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-2.685746"
                                 y3="1.658197"
                                 z3="0.483532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-4.067678"
                                 y3="1.526544"
                                 z3="-1.357956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-3.052524"
                                 y3="-0.600812"
                                 z3="1.424515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="1.55114"
                                 y3="-2.041656"
                                 z3="0.351936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="5.885927"
                                 y3="0.100918"
                                 z3="-0.642501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="-4.616447"
                                 y3="-1.915498"
                                 z3="0.082575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.248522"
                                 y3="2.128284"
                                 z3="0.954323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.7104"
                                 y3="2.183875"
                                 z3="1.458617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.193547"
                                 y3="0.686319"
                                 z3="0.625334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.667076"
                                 y3="0.511066"
                                 z3="0.286464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.252165"
                                 y3="0.38205"
                                 z3="0.510881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.303157"
                                 y3="-0.764561"
                                 z3="0.171204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.210974"
                                 y3="2.290152"
                                 z3="-0.656104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.506877"
                                 y3="1.641024"
                                 z3="0.083272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.11073"
                                 y3="0.317987"
                                 z3="-0.642412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.673849"
                                 y3="-0.916534"
                                 z3="-0.116792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.873752"
                                 y3="1.527275"
                                 z3="-0.226288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.441163"
                                 y3="0.240187"
                                 z3="-0.321573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.787258"
                                 y3="-0.913357"
                                 z3="-0.794615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-3.76623"
                                 y3="-1.728236"
                                 z3="1.146794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.385637"
                                 y3="2.559233"
                                 z3="1.754072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.144668"
                                 y3="2.783411"
                                 z3="0.066969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.989053"
                                 y3="3.224029"
                                 z3="1.704867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.821957"
                                 y3="1.572115"
                                 z3="2.37136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.076105"
                                 y3="0.018342"
                                 z3="1.466285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.403878"
                                 y3="0.29492"
                                 z3="-0.219538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.943238"
                                 y3="3.311801"
                                 z3="-0.920769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.077734"
                                 y3="2.641746"
                                 z3="0.16877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.12523"
                                 y3="-1.909854"
                                 z3="-0.178467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.502347"
                                 y3="2.406549"
                                 z3="-0.389841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.654871"
                                 y3="-2.571525"
                                 z3="1.831829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a34" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a35" order="S"/>
                           <bond atomRefs2="a25 a36" order="S"/>
                        </bondArray>
                        <formula concise="C14H11ClN6O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">351.6405999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H11ClN6O4/c15-13-12-14(17-7-16-13)19(8-18-12)5-1-2-9-3-4-10(20(22)23)6-11(9)21(24)25/h3-4,6-8H,1-2,5H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,14,19,22,13,21,25,18,15,23,17,20,24,16,1,11,8,7,6,10,9,4,5,2,3/E:(22,23)(24,25)/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,18.2,22.1,23.1,24.1,25.1/rA:36ClO1O1O1O1NN2N2NNN2CCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;s2s3;s4s5;;;s6s12;s12;s14;s6s8;s9s15;s6s7;s15;s7s16;s17;s19;s10s21s22;s1s11s20;s8s11;s12;s12;s13;s13;s14;s14;s18;s19;s21;s22;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 8.838282 0.000000 6.671527 2.277349 0.000000 12.773050 6.270902 7.132638 0.000000 12.369729 4.814376 6.231817 2.283310 0.000000 5.057001 6.833988 4.748331 9.353683 9.542420 0.000000 3.375441 8.066995 5.818902 10.652762 10.780172 2.306111 0.000000 4.642080 5.882925 3.842374 10.034882 9.679758 2.474489 3.646687 0.000000 7.930428 1.288974 1.290459 6.075153 5.031501 5.626493 6.872183 4.941678 0.000000 11.966875 5.032164 6.056289 1.290194 1.288477 8.784455 10.080602 9.201136 4.936589 0.000000 2.715641 6.968352 4.894637 11.638217 11.048982 4.081626 3.771463 2.444393 6.174755 10.718747 0.000000 7.270568 5.781002 4.275347 7.102439 7.551033 2.526398 4.504961 3.941000 4.581490 6.655188 6.015887 0.000000 6.498663 6.626106 4.845487 8.639953 8.990304 1.475950 3.731210 3.091431 5.451375 8.152152 5.209939 1.547413 0.000000 6.975271 4.288210 2.766577 6.551196 6.569616 3.042200 4.774668 3.582230 3.059354 5.861169 5.495460 1.543672 2.561649 0.000000 8.148975 3.664687 2.907249 5.065207 5.072297 4.505752 6.051671 4.980569 2.556192 4.339344 6.738876 2.594407 3.947097 1.522116 0.000000 4.096368 6.487729 4.293662 9.938976 9.814400 1.396471 2.338264 1.356688 5.382504 9.214883 2.706185 3.502549 2.553785 3.461013 4.926048 0.000000 8.556731 2.381135 2.394089 4.788954 4.179843 5.554859 6.940824 5.502811 1.493039 3.774575 7.015229 3.936102 5.143865 2.600335 1.430074 5.682579 0.000000 4.653435 7.764564 5.616961 9.840156 10.161207 1.404992 1.345226 3.565355 6.516014 9.356631 4.495386 3.375767 2.595200 3.975567 5.277211 2.237053 6.357779 0.000000 9.163356 4.776063 4.303348 4.181392 4.801361 5.208054 6.731643 6.142614 3.814150 3.783736 7.961821 2.930593 4.468968 2.560623 1.422447 5.910535 2.415797 5.801885 0.000000 2.803983 7.315578 5.042751 10.712771 10.576655 2.257098 1.405157 2.497234 6.213969 9.999014 2.402043 4.554491 3.695598 4.502182 5.855180 1.439209 6.555290 2.167760 6.787471 0.000000 9.810196 2.730007 3.588251 3.641391 2.772110 6.887240 8.212208 6.907924 2.447754 2.490958 8.352646 5.079686 6.409726 3.902870 2.495555 7.074600 1.408841 7.614098 2.818325 7.899366 0.000000 10.339866 4.984919 5.079387 2.776183 3.652384 6.599090 8.021657 7.431501 4.297224 2.501315 9.166873 4.329919 5.869648 3.869932 2.482944 7.254905 2.806650 7.138632 1.406099 8.086253 2.454416 0.000000 10.614727 4.122657 4.771178 2.376037 2.379369 7.311072 8.667709 7.740249 3.743348 1.486518 9.319368 5.214016 6.692437 4.374690 2.852830 7.739535 2.413175 7.929027 2.422335 8.558263 1.403107 1.409834 0.000000 1.808915 7.490083 5.272687 11.545042 11.160338 3.558498 2.605430 2.833995 6.539337 10.722350 1.342731 5.736767 4.912938 5.420668 6.697473 2.395602 7.157439 3.573000 7.778172 1.413175 8.488215 9.016251 9.312260 0.000000 4.002679 6.162617 4.174327 10.911838 10.329985 3.615977 4.118038 1.362934 5.385578 9.985566 1.374954 5.223415 4.430382 4.667101 5.939315 2.263174 6.222372 4.439166 7.199643 2.739885 7.590144 8.417424 8.566918 2.340000 0.000000 8.315290 6.036726 4.869691 6.831479 7.437626 3.443767 5.530206 4.681394 4.948996 6.483831 6.916500 1.107914 2.149781 2.195167 2.826827 4.418061 4.150900 4.337853 2.852076 5.566295 5.137454 4.141703 5.112100 6.731533 5.999099 0.000000 7.349842 6.362795 4.840851 6.953995 7.622015 2.810108 4.358914 4.663853 5.122327 6.638313 6.486663 1.107869 2.178908 2.196351 2.914471 3.952231 4.311707 3.188789 2.887214 4.723471 5.320191 4.220376 5.258212 5.996838 5.885295 1.782637 0.000000 7.063767 7.659738 5.935715 9.147629 9.717893 2.104488 4.072225 3.979821 6.487744 8.790863 5.995813 2.189388 1.104630 3.516974 4.768576 3.331352 6.056735 2.817695 5.034765 4.296081 7.247839 6.401625 7.372750 5.585278 5.291005 2.466481 2.505715 0.000000 6.712553 6.400821 4.728590 8.979858 9.156478 2.077844 4.353520 2.670660 5.339962 8.405906 5.021072 2.189295 1.104443 2.809893 4.200711 2.631185 5.226597 3.407416 4.896825 3.986746 6.525961 6.260262 6.946408 4.999399 4.021453 2.495780 3.096894 1.789120 0.000000 6.987784 3.946251 2.465632 7.117878 6.901234 3.234989 5.116998 3.040423 2.851892 6.324526 5.125339 2.178001 2.713026 1.107295 2.161813 3.336531 2.819763 4.415095 3.349271 4.562301 4.176396 4.554454 4.863266 5.307985 4.095075 2.598491 3.099740 3.740684 2.506267 0.000000 6.031035 4.379587 2.458701 7.050969 6.934232 2.749500 4.029432 3.243544 3.099720 6.306995 4.766861 2.182502 2.844531 1.106309 2.142804 2.941742 2.933124 3.471503 3.221208 3.730966 4.255119 4.451613 4.846424 4.583085 4.155170 3.105735 2.518306 3.846530 3.217908 1.739520 0.000000 5.528019 8.382239 6.335699 9.744531 10.303880 2.184667 2.154678 4.562986 7.104837 9.399009 5.579515 3.489725 2.907505 4.372987 5.527796 3.275439 6.733038 1.088805 5.788208 3.225436 7.893734 7.080832 8.020176 4.611755 5.509456 4.336190 3.014435 2.795020 3.888687 4.976480 4.005203 0.000000 9.163030 5.755660 5.014907 4.819513 5.759055 4.874134 6.429670 6.197631 4.716471 4.649333 8.098640 2.508427 4.027817 2.753599 2.173082 5.799232 3.413759 5.364184 1.092207 6.659952 3.910305 2.150301 3.404954 7.790699 7.362418 2.320169 2.229239 4.386047 4.604683 3.633843 3.437554 5.181335 0.000000 10.262383 2.395074 3.865450 3.991398 2.454497 7.717423 8.962353 7.470160 2.631471 2.712672 8.745576 6.059660 7.313907 4.779575 3.481312 7.755900 2.180347 8.466882 3.911050 8.544563 1.092810 3.446649 2.177836 8.989165 8.004027 6.139382 6.349725 8.202936 7.348113 4.906563 5.037413 8.819293 5.002986 0.000000 11.159005 6.044068 6.157303 2.435034 3.978810 7.279525 8.669313 8.331398 5.389470 2.700752 10.102261 4.945196 6.485723 4.749267 3.476924 8.064884 3.899634 7.718793 2.189011 8.866283 3.435673 1.093162 2.168301 9.873317 9.371610 4.644026 4.684597 6.869814 6.951067 5.487345 5.344064 7.519183 2.499222 4.337999 0.000000 4.815627 6.014845 4.307705 11.205197 10.454379 4.543969 5.209540 2.100580 5.438142 10.212301 2.101164 5.870387 5.151125 5.184544 6.341423 3.260472 6.443671 5.479303 7.666169 3.831313 7.761846 8.815677 8.836777 3.306060 1.092158 6.531189 6.641656 6.031543 4.562940 4.432674 4.795161 6.534274 7.925069 8.062820 9.811077 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4198546 0.0840353 0.0773435</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= 262 263 263 263 263 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= 80757 LenC2= 12520 LenP2D= 39332.</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= 4.10D-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= 260 260 260 260 260 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">-1627.24841810275</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1626.84397953142</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.404438571330</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1625.54628347074</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.297696060688</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1627.55169938162</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.005415910886</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1627.75352840064</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.201829019019</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1627.69934844927</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.054179951373</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1627.77837341493</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.079024965667</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1627.81368580063</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.035312385695</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1627.81401932168</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000333521049</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1627.81421829418</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000198972496</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1627.81429957569</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000081281518</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1627.81430861092</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009035231</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1627.81447131733</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000162706403</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1627.81447472917</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003411841</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1627.81447202119</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002707976</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1627.81447783361</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005812418</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1627.81447835608</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000522467</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1627.81447844611</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000090037</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1627.81447844843</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002311</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1627.81447844846</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1627.81447844848</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1627.81447844855</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000068</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">-1627.81447845</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">22</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.622650625449e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.244435906676e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.781340032984e+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">2.08038644e-01 2.93913399e+00 1.15522213e+00</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 8 8 8 8 7 7 7 7 7 7 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.030686806 -0.008173482 -0.035539908</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.047649501 -0.085193616 0.003503665</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.096081131 0.006413696 0.001164174</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.053975714 0.080736873 -0.006871600</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.031312144 -0.092872719 -0.010133049</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003556854 0.000315269 -0.005187811</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004379553 0.002698275 -0.008157544</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005636023 0.016265880 0.000609965</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.041598480 0.055897582 -0.004212207</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.068717186 0.009062070 0.013611834</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005842727 -0.003869173 0.008683970</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006374290 0.005973612 0.001118010</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002028445 0.005334125 0.010172265</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021794603 -0.006005969 0.002156582</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005500344 -0.005541522 -0.000955562</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009449447 -0.012302321 -0.003929993</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016448024 0.013232119 -0.002696648</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003484632 -0.018115032 0.015296545</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006142069 0.005247348 0.001482498</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010861476 0.008814760 0.010203732</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005517802 -0.016842241 -0.001675380</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017564660 0.005905215 -0.003332266</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015327830 0.006734073 0.003197858</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.027944099 0.009953336 0.031436749</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007492868 -0.007223734 -0.006132451</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002931051 -0.000296448 0.000766439</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001002974 0.000827386 0.000771859</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000157541 -0.005482123 -0.002537794</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000866870 0.002479933 -0.009550941</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002118843 0.006219792 -0.006032104</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005338932 0.005432849 0.007049363</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000288492 0.003905922 -0.001080664</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000583494 -0.000658593 0.000089019</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003119251 0.007363250 0.000862911</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001365551 -0.003092992 0.000124131</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001087053 0.006856601 -0.004275647</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.096081131</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.022892885</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1627.84888770108</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1627.84895433048</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000066629401</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1627.84895352504</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000805441</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1627.84895323298</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000292061</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1627.84909858896</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000145355978</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1627.84909081997</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000007768985</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1627.84909519971</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004379737</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1627.84909946155</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004261838</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1627.84910482382</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005362276</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1627.84910505182</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000228000</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1627.84910506089</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009073</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1627.84910506124</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000342</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1627.84910506136</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000127</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1627.84910506138</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000018</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">-1627.84910506</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.621551159427e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.167167914137e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.743394912679e+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">
                  <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">-100.714491 -18.826989 -18.826027 -18.824695 -18.824505 -14.237771 -14.235811 -14.099894 -14.041145 -14.032973 -14.032127 -10.023608 -10.012976 -10.009263 -10.008846 -10.001500 -9.993447 -9.992453 -9.985698 -9.976966 -9.975338 -9.974790 -9.967742 -9.949487 -9.945543 -9.193296 -7.019231 -7.005926 -7.004268 -1.137030 -1.134822 -0.989546 -0.981420 -0.980038 -0.934351 -0.874629 -0.863506 -0.847029 -0.797816 -0.783722 -0.775542 -0.751402 -0.728764 -0.704225 -0.683782 -0.654486 -0.633863 -0.623131 -0.616899 -0.589355 -0.556096 -0.552046 -0.526879 -0.522447 -0.509881 -0.504371 -0.493968 -0.492456 -0.488042 -0.484543 -0.474742 -0.463538 -0.456787 -0.453480 -0.446386 -0.442814 -0.438963 -0.420844 -0.417385 -0.400929 -0.396019 -0.387288 -0.382719 -0.380818 -0.360845 -0.356208 -0.347133 -0.343178 -0.299901 -0.292904 -0.290093 -0.288659 -0.287581 -0.283822 -0.282331 -0.277902 -0.276594 -0.269520 -0.262200 -0.260938 -0.255821 -0.246411 -0.230533 -0.164585 -0.161250 -0.104650 -0.090954 -0.075504 -0.072461 -0.040783 -0.022560 0.013905 0.038530 0.042354 0.050184 0.056561 0.062284 0.065011 0.067296 0.077521 0.093951 0.096978 0.102844 0.109932 0.122419 0.124149 0.125969 0.129395 0.135480 0.136269 0.138841 0.156006 0.162944 0.166339 0.172314 0.179696 0.180655 0.186945 0.201021 0.213034 0.215894 0.218953 0.226939 0.231529 0.242866 0.248889 0.250517 0.251932 0.253973 0.267532 0.272175 0.278070 0.279335 0.285028 0.287453 0.291255 0.298407 0.298735 0.308057 0.315442 0.324210 0.328816 0.336584 0.341813 0.350836 0.355487 0.356449 0.362531 0.369763 0.374485 0.382701 0.388912 0.394964 0.405280 0.410675 0.422027 0.433381 0.440990 0.447928 0.453439 0.465531 0.475409 0.480565 0.487001 0.506676 0.513382 0.519334 0.520469 0.534797 0.542012 0.544813 0.551588 0.559470 0.566868 0.570119 0.577795 0.586367 0.606266 0.616174 0.621610 0.637285 0.642686 0.649196 0.651638 0.656194 0.664788 0.676705 0.681339 0.684403 0.707621 0.709083 0.715747 0.724822 0.737145 0.746284 0.760391 0.779906 0.792557 0.798008 0.804228 0.821808 0.829268 0.844739 0.858556 0.865163 0.888575 0.890458 0.904265 0.912919 0.940912 0.943533 0.965205 0.973355 0.988625 1.022889 1.032416 1.056044 1.075661 1.085729 1.096589 1.112940 1.128402 1.139167 1.166716 1.197468 1.210908 1.248364 1.282341 1.285085 1.319706 1.357026 1.361515 1.398167 1.410766 1.438376 1.465758 1.507075 1.532607 1.565504 1.720536 1.736823 5.867773 5.891317 5.902533 8.827280 22.242046 22.326843 22.422379 22.466869 22.495354 22.505586 22.526872 22.530482 22.596540 22.610906 22.652778 22.655856 22.678206 22.727298 31.301305 31.327352 31.451493 31.483134 31.497270 31.530437 41.424584 41.431096 41.522129 41.537038 217.731564</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="280">137.016820 29.116352 29.116603 29.116591 29.116731 22.046898 22.046736 22.044534 22.045675 22.045479 22.046894 15.956245 15.953627 15.952805 15.953875 15.955115 15.955106 15.956250 15.957964 15.952416 15.951872 15.953643 15.953697 15.957087 15.955877 21.398384 20.478916 20.497099 20.498945 2.498537 2.500253 1.784916 2.818925 2.818572 1.864273 2.014748 1.593883 2.098685 1.781772 2.645117 1.706916 1.690139 2.041281 1.772938 2.046141 1.819277 1.811710 1.772792 1.584899 1.556667 2.340711 1.768710 1.749496 1.922798 1.650664 1.647762 1.703136 1.922508 1.692560 1.632763 1.580087 2.397899 1.527624 1.436878 1.962286 1.240026 1.522588 1.393170 1.399773 1.329103 1.929584 1.351583 1.274417 1.433571 1.400912 1.242908 1.262903 1.485529 1.526160 2.454394 2.229622 1.980185 1.629934 1.866113 2.344426 2.387534 2.427892 1.609942 2.589589 2.551778 1.941824 1.803445 2.010118 2.372318 2.560232 1.806930 1.674507 2.003602 1.895119 1.933189 2.899250 2.709820 1.386065 1.650121 3.292859 1.676667 1.818832 1.833772 1.623367 1.560193 1.758201 1.537470 1.661809 1.532081 1.683038 1.843883 2.290855 1.728209 1.597860 1.881084 1.831165 1.653942 1.762995 1.566608 2.084913 2.061342 2.095136 1.536653 2.336498 2.134564 1.355911 1.678809 1.619580 1.704649 1.611610 1.983047 1.437240 1.587569 1.733510 1.488136 1.373603 1.725713 1.735993 1.906834 1.551420 1.925036 1.887858 1.877966 1.732716 1.752391 1.809156 1.699397 2.123284 1.871005 2.439459 1.817852 1.823911 2.168618 2.025557 2.180496 2.032779 2.134508 2.049298 2.183651 2.443450 2.006554 2.179824 2.271760 2.501455 1.925969 2.429210 2.181194 2.219459 2.128175 2.805738 2.614206 1.926802 2.550845 2.398830 2.268902 3.187872 2.732485 2.712248 2.849541 2.592455 2.428936 2.178217 2.219333 2.320137 2.303625 2.194585 2.457166 2.458865 2.214013 2.538090 2.426193 2.503832 2.463969 2.490241 2.685263 2.660922 2.296869 2.366473 2.310649 2.360514 2.290250 2.486744 2.343669 2.579514 2.619119 2.507214 2.558447 2.600131 2.735260 2.762770 2.473426 2.678565 2.620612 2.776610 2.758451 2.555440 2.998179 2.957170 2.958225 2.953044 2.773455 2.908931 2.754666 2.852938 2.876075 3.412123 2.963813 2.773831 3.059246 2.777099 2.750816 2.764577 2.987529 3.174307 3.603812 3.499208 3.804494 3.770588 3.887700 3.519356 3.554799 4.262012 4.712215 4.774552 5.318173 5.346613 16.516844 16.514569 16.579659 34.871189 57.408924 57.406796 57.401427 57.397980 57.413814 57.407659 57.404062 57.405682 57.402876 57.389737 57.389593 57.396406 57.393955 57.382585 80.067090 80.067145 80.072413 80.071417 80.068736 80.068735 105.851651 105.850673 105.838767 105.837944 561.956897</array>
                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT9916.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Mar  6 00:23:34 2018</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">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="36">Cl O O O O N N N N N N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="36">0.094934 -0.163431 -0.160734 -0.173901 -0.166025 -0.160717 -0.027985 -0.010738 0.032797 0.036298 0.048559 -0.396568 -0.461519 -0.427384 0.404147 0.154687 0.176160 -0.211894 -0.332250 0.099505 -0.536750 -0.423415 0.406240 -0.320554 -0.342240 0.210973 0.224822 0.233169 0.257866 0.259682 0.264127 0.276252 0.265012 0.328807 0.290493 0.251574</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                           <scalar dataType="xsd:string" dictRef="x:label">22  C  1S</scalar>
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                               size="280">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
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               <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">
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                        <array dataType="xsd:double" dictRef="x:charge" size="36">0.028106 -0.179687 -0.180210 -0.193846 -0.186203 -0.157701 -0.026488 -0.012514 0.011799 0.024903 0.063747 -0.391682 -0.454978 -0.435632 0.384184 0.150641 0.225271 -0.215214 -0.338094 0.130131 -0.505208 -0.413221 0.428371 -0.303808 -0.349035 0.223788 0.215932 0.240722 0.262835 0.254494 0.270291 0.274450 0.266953 0.333571 0.295002 0.258329</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
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               <property>
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                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.06773762e-01 2.98842318e+00 1.34568374e+00</array>
                  </module>
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               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">8.3470</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.1625 -7.6267 5.0618</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-40.1378 22.0761 18.0617 -2.1625 -7.6267 5.0618</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-21.7998 94.2234 48.3020 33.9252 42.0973 110.8220 58.4642 -3.9378 22.3054 0.3023</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-16783.6411 -2232.4731 -1005.5740 -294.5121 -162.6788 -199.4194 -44.3357 -278.8535 -32.8093 -2823.3265 -2524.8795 -524.9469 21.3412 -145.2531 -24.0328</array>
                  </list>
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            </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">-1627.8491051</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.068E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.91E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-29.8415031,16.4130757,13.4284274,-1.6077867,-5.6702294,3.763301</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C14H11Cl1N6O4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.2067738 2.9884232 1.3456837</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
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                        <array dataType="xsd:double" id="a1.0" size="3">-0.000052088 -0.000009102 -0.000060176</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000015399 -0.000012691 0.000014447</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000017722 -0.000000849 0.000005885</array>
                     </property>
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                     </property>
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000058126 0.000000545 -0.000062477</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000015882 -0.000023802 0.000025011</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000010898 0.000027607 -0.000004475</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000057610 0.000025089 -0.000012874</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000026470 -0.000018473 0.000021856</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000003782 0.000051607 0.000002973</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000001785 -0.000008114 -0.000007914</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000029209 -0.000007439 0.000010118</array>
                     </property>
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000000581 -0.000004379 -0.000008411</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a35" order="S"/>
                  <bond atomRefs2="a25 a36" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">351.6405999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H11ClN6O4/c15-13-12-14(17-7-16-13)19(8-18-12)5-1-2-9-3-4-10(20(22)23)6-11(9)21(24)25/h3-4,6-8H,1-2,5H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,14,19,22,13,21,25,18,15,23,17,20,24,16,1,11,8,7,6,10,9,4,5,2,3/E:(22,23)(24,25)/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,18.2,22.1,23.1,24.1,25.1/rA:36ClO1O1O1O1NN2N2NNN2CCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;s2s3;s4s5;;;s6s12;s12;s14;s6s8;s9s15;s6s7;s15;s7s16;s17;s19;s10s21s22;s1s11s20;s8s11;s12;s12;s13;s13;s14;s14;s18;s19;s21;s22;s25;/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-KIMIK2069</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000264766</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">6-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(C14H11ClN6O4)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-5.91196"
                        y3="-1.17629"
                        z3="-2.18677"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.22621"
                        y3="-3.08911"
                        z3="0.68144"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.27614"
                        y3="-2.03835"
                        z3="0.15279"/>
                  <atom elementType="O"
                        id="a4"
                        x3="6.5656"
                        y3="1.18433"
                        z3="-0.81241"/>
                  <atom elementType="O"
                        id="a5"
                        x3="6.37151"
                        y3="-1.08926"
                        z3="-0.73109"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-2.68575"
                        y3="1.6582"
                        z3="0.48353"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-4.06768"
                        y3="1.52654"
                        z3="-1.35796"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-3.05252"
                        y3="-0.60081"
                        z3="1.42452"/>
                  <atom elementType="N"
                        id="a9"
                        x3="1.55114"
                        y3="-2.04166"
                        z3="0.35194"/>
                  <atom elementType="N"
                        id="a10"
                        x3="5.88593"
                        y3="0.10092"
                        z3="-0.6425"/>
                  <atom elementType="N"
                        id="a11"
                        x3="-4.61645"
                        y3="-1.9155"
                        z3="0.08258"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.24852"
                        y3="2.12828"
                        z3="0.95432"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.7104"
                        y3="2.18388"
                        z3="1.45862"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.19355"
                        y3="0.68632"
                        z3="0.62533"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.66708"
                        y3="0.51107"
                        z3="0.28646"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.25217"
                        y3="0.38205"
                        z3="0.51088"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.30316"
                        y3="-0.76456"
                        z3="0.1712"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.21097"
                        y3="2.29015"
                        z3="-0.6561"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.50688"
                        y3="1.64102"
                        z3="0.08327"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.11073"
                        y3="0.31799"
                        z3="-0.64241"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.67385"
                        y3="-0.91653"
                        z3="-0.11679"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.87375"
                        y3="1.52728"
                        z3="-0.22629"/>
                  <atom elementType="C"
                        id="a23"
                        x3="4.44116"
                        y3="0.24019"
                        z3="-0.32157"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-4.78726"
                        y3="-0.91336"
                        z3="-0.79462"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-3.76623"
                        y3="-1.72824"
                        z3="1.14679"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.38564"
                        y3="2.55923"
                        z3="1.75407"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.14467"
                        y3="2.78341"
                        z3="0.06697"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.98905"
                        y3="3.22403"
                        z3="1.70487"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.82196"
                        y3="1.57212"
                        z3="2.37136"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.07611"
                        y3="0.01834"
                        z3="1.46629"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.40388"
                        y3="0.29492"
                        z3="-0.21954"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.94324"
                        y3="3.3118"
                        z3="-0.92077"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.07773"
                        y3="2.64175"
                        z3="0.16877"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.12523"
                        y3="-1.90985"
                        z3="-0.17847"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.50235"
                        y3="2.40655"
                        z3="-0.38984"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.65487"
                        y3="-2.57153"
                        z3="1.83183"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a35" order="S"/>
                  <bond atomRefs2="a25 a36" order="S"/>
               </bondArray>
               <formula concise="C14H11ClN6O4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">351.6405999999998</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/C14H11ClN6O4/c15-13-12-14(17-7-16-13)19(8-18-12)5-1-2-9-3-4-10(20(22)23)6-11(9)21(24)25/h3-4,6-8H,1-2,5H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,14,19,22,13,21,25,18,15,23,17,20,24,16,1,11,8,7,6,10,9,4,5,2,3/E:(22,23)(24,25)/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,18.2,22.1,23.1,24.1,25.1/rA:36ClO1O1O1O1NN2N2NNN2CCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;s2s3;s4s5;;;s6s12;s12;s14;s6s8;s9s15;s6s7;s15;s7s16;s17;s19;s10s21s22;s1s11s20;s8s11;s12;s12;s13;s13;s14;s14;s18;s19;s21;s22;s25;/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-24143.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=000264766-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000264766</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 16 16 16 16 14 14 14 14 14 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">3 0 0 0 0 2 2 2 2 2 2 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</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">0.000177 0.000049 0.100717 0.025745</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">-4.940528e-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">2174.3728233101</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">280</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">656</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="-5.911956"
                                 y3="-1.176288"
                                 z3="-2.18677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.226207"
                                 y3="-3.089113"
                                 z3="0.681439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.276144"
                                 y3="-2.038352"
                                 z3="0.152788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="6.5656"
                                 y3="1.184329"
                                 z3="-0.812405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.371513"
                                 y3="-1.089263"
                                 z3="-0.731093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-2.685746"
                                 y3="1.658197"
                                 z3="0.483532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-4.067678"
                                 y3="1.526544"
                                 z3="-1.357956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-3.052524"
                                 y3="-0.600812"
                                 z3="1.424515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="1.55114"
                                 y3="-2.041656"
                                 z3="0.351936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="5.885927"
                                 y3="0.100918"
                                 z3="-0.642501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="-4.616447"
                                 y3="-1.915498"
                                 z3="0.082575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.248522"
                                 y3="2.128284"
                                 z3="0.954323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.7104"
                                 y3="2.183875"
                                 z3="1.458617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.193547"
                                 y3="0.686319"
                                 z3="0.625334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.667076"
                                 y3="0.511066"
                                 z3="0.286464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.252165"
                                 y3="0.38205"
                                 z3="0.510881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.303157"
                                 y3="-0.764561"
                                 z3="0.171204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.210974"
                                 y3="2.290152"
                                 z3="-0.656104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.506877"
                                 y3="1.641024"
                                 z3="0.083272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.11073"
                                 y3="0.317987"
                                 z3="-0.642412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.673849"
                                 y3="-0.916534"
                                 z3="-0.116792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.873752"
                                 y3="1.527275"
                                 z3="-0.226288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.441163"
                                 y3="0.240187"
                                 z3="-0.321573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.787258"
                                 y3="-0.913357"
                                 z3="-0.794615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-3.76623"
                                 y3="-1.728236"
                                 z3="1.146794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.385637"
                                 y3="2.559233"
                                 z3="1.754072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.144668"
                                 y3="2.783411"
                                 z3="0.066969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.989053"
                                 y3="3.224029"
                                 z3="1.704867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.821957"
                                 y3="1.572115"
                                 z3="2.37136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.076105"
                                 y3="0.018342"
                                 z3="1.466285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.403878"
                                 y3="0.29492"
                                 z3="-0.219538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.943238"
                                 y3="3.311801"
                                 z3="-0.920769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.077734"
                                 y3="2.641746"
                                 z3="0.16877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.12523"
                                 y3="-1.909854"
                                 z3="-0.178467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.502347"
                                 y3="2.406549"
                                 z3="-0.389841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.654871"
                                 y3="-2.571525"
                                 z3="1.831829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a34" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a35" order="S"/>
                           <bond atomRefs2="a25 a36" order="S"/>
                        </bondArray>
                        <formula concise="C14H11ClN6O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">351.6405999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H11ClN6O4/c15-13-12-14(17-7-16-13)19(8-18-12)5-1-2-9-3-4-10(20(22)23)6-11(9)21(24)25/h3-4,6-8H,1-2,5H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,14,19,22,13,21,25,18,15,23,17,20,24,16,1,11,8,7,6,10,9,4,5,2,3/E:(22,23)(24,25)/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,18.2,22.1,23.1,24.1,25.1/rA:36ClO1O1O1O1NN2N2NNN2CCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;s2s3;s4s5;;;s6s12;s12;s14;s6s8;s9s15;s6s7;s15;s7s16;s17;s19;s10s21s22;s1s11s20;s8s11;s12;s12;s13;s13;s14;s14;s18;s19;s21;s22;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 8.838281 0.000000 6.671527 2.277349 0.000000 12.773050 6.270902 7.132638 0.000000 12.369728 4.814375 6.231817 2.283309 0.000000 5.057000 6.833989 4.748332 9.353684 9.542421 0.000000 3.375440 8.066995 5.818902 10.652762 10.780172 2.306111 0.000000 4.642080 5.882925 3.842374 10.034882 9.679757 2.474489 3.646687 0.000000 7.930428 1.288974 1.290459 6.075153 5.031501 5.626494 6.872183 4.941678 0.000000 11.966874 5.032163 6.056288 1.290195 1.288477 8.784455 10.080602 9.201135 4.936589 0.000000 2.715640 6.968352 4.894637 11.638217 11.048981 4.081626 3.771463 2.444393 6.174755 10.718747 0.000000 7.270567 5.781002 4.275347 7.102439 7.551033 2.526398 4.504961 3.940999 4.581490 6.655188 6.015886 0.000000 6.498663 6.626106 4.845487 8.639954 8.990305 1.475950 3.731210 3.091430 5.451376 8.152153 5.209939 1.547414 0.000000 6.975271 4.288210 2.766578 6.551196 6.569616 3.042200 4.774668 3.582230 3.059355 5.861168 5.495460 1.543672 2.561650 0.000000 8.148974 3.664686 2.907248 5.065208 5.072298 4.505752 6.051671 4.980568 2.556192 4.339343 6.738876 2.594407 3.947097 1.522115 0.000000 4.096367 6.487729 4.293663 9.938976 9.814400 1.396470 2.338264 1.356688 5.382504 9.214882 2.706185 3.502548 2.553785 3.461013 4.926047 0.000000 8.556731 2.381135 2.394089 4.788954 4.179844 5.554859 6.940824 5.502810 1.493039 3.774574 7.015228 3.936101 5.143865 2.600335 1.430073 5.682579 0.000000 4.653434 7.764564 5.616960 9.840156 10.161207 1.404992 1.345227 3.565355 6.516014 9.356631 4.495386 3.375766 2.595200 3.975566 5.277211 2.237053 6.357779 0.000000 9.163356 4.776063 4.303349 4.181392 4.801361 5.208055 6.731643 6.142614 3.814151 3.783735 7.961821 2.930593 4.468969 2.560623 1.422448 5.910535 2.415797 5.801885 0.000000 2.803982 7.315578 5.042751 10.712771 10.576655 2.257098 1.405157 2.497234 6.213969 9.999013 2.402043 4.554491 3.695598 4.502183 5.855180 1.439209 6.555290 2.167760 6.787471 0.000000 9.810196 2.730007 3.588251 3.641391 2.772110 6.887240 8.212208 6.907923 2.447754 2.490957 8.352645 5.079685 6.409726 3.902870 2.495555 7.074600 1.408841 7.614097 2.818324 7.899366 0.000000 10.339866 4.984918 5.079388 2.776183 3.652384 6.599091 8.021657 7.431501 4.297224 2.501315 9.166873 4.329919 5.869649 3.869932 2.482945 7.254905 2.806649 7.138632 1.406099 8.086253 2.454415 0.000000 10.614727 4.122657 4.771178 2.376037 2.379369 7.311072 8.667709 7.740249 3.743348 1.486517 9.319368 5.214016 6.692438 4.374690 2.852831 7.739535 2.413176 7.929027 2.422335 8.558263 1.403107 1.409833 0.000000 1.808915 7.490083 5.272687 11.545042 11.160338 3.558497 2.605430 2.833994 6.539337 10.722349 1.342731 5.736766 4.912938 5.420668 6.697473 2.395602 7.157439 3.573000 7.778172 1.413175 8.488215 9.016251 9.312260 0.000000 4.002679 6.162617 4.174327 10.911838 10.329984 3.615977 4.118038 1.362934 5.385578 9.985565 1.374954 5.223415 4.430382 4.667101 5.939314 2.263174 6.222371 4.439166 7.199643 2.739884 7.590144 8.417424 8.566918 2.339999 0.000000 8.315289 6.036725 4.869691 6.831479 7.437626 3.443767 5.530206 4.681393 4.948996 6.483831 6.916499 1.107914 2.149781 2.195166 2.826826 4.418060 4.150899 4.337852 2.852076 5.566295 5.137453 4.141704 5.112100 6.731532 5.999098 0.000000 7.349841 6.362795 4.840852 6.953996 7.622016 2.810108 4.358914 4.663853 5.122328 6.638312 6.486663 1.107869 2.178909 2.196351 2.914472 3.952231 4.311707 3.188788 2.887214 4.723472 5.320191 4.220376 5.258213 5.996838 5.885295 1.782637 0.000000 7.063766 7.659738 5.935716 9.147629 9.717893 2.104488 4.072226 3.979821 6.487744 8.790863 5.995813 2.189388 1.104630 3.516974 4.768576 3.331351 6.056735 2.817694 5.034765 4.296081 7.247838 6.401626 7.372751 5.585277 5.291005 2.466481 2.505715 0.000000 6.712552 6.400821 4.728590 8.979858 9.156478 2.077844 4.353520 2.670660 5.339962 8.405906 5.021071 2.189296 1.104443 2.809893 4.200710 2.631184 5.226596 3.407416 4.896825 3.986746 6.525960 6.260263 6.946409 4.999398 4.021452 2.495780 3.096894 1.789121 0.000000 6.987783 3.946251 2.465633 7.117879 6.901234 3.234989 5.116998 3.040422 2.851893 6.324525 5.125339 2.178001 2.713026 1.107296 2.161813 3.336531 2.819762 4.415094 3.349271 4.562301 4.176396 4.554454 4.863267 5.307984 4.095074 2.598491 3.099741 3.740685 2.506266 0.000000 6.031035 4.379587 2.458702 7.050969 6.934232 2.749501 4.029432 3.243543 3.099720 6.306995 4.766860 2.182501 2.844531 1.106309 2.142804 2.941741 2.933124 3.471502 3.221209 3.730966 4.255119 4.451614 4.846424 4.583085 4.155170 3.105734 2.518306 3.846530 3.217907 1.739520 0.000000 5.528018 8.382239 6.335699 9.744531 10.303879 2.184667 2.154679 4.562986 7.104837 9.399008 5.579515 3.489724 2.907505 4.372986 5.527796 3.275439 6.733037 1.088805 5.788208 3.225437 7.893734 7.080833 8.020176 4.611755 5.509456 4.336190 3.014435 2.795020 3.888688 4.976480 4.005202 0.000000 9.163029 5.755660 5.014908 4.819513 5.759055 4.874134 6.429670 6.197631 4.716472 4.649333 8.098639 2.508427 4.027817 2.753599 2.173083 5.799232 3.413759 5.364184 1.092208 6.659952 3.910305 2.150302 3.404955 7.790699 7.362417 2.320169 2.229238 4.386047 4.604683 3.633843 3.437553 5.181335 0.000000 10.262383 2.395074 3.865450 3.991397 2.454496 7.717423 8.962353 7.470160 2.631471 2.712671 8.745576 6.059660 7.313907 4.779575 3.481312 7.755900 2.180348 8.466881 3.911050 8.544563 1.092810 3.446648 2.177836 8.989165 8.004027 6.139381 6.349725 8.202936 7.348113 4.906563 5.037413 8.819293 5.002987 0.000000 11.159005 6.044068 6.157303 2.435035 3.978811 7.279526 8.669313 8.331397 5.389470 2.700753 10.102261 4.945196 6.485723 4.749266 3.476925 8.064884 3.899634 7.718793 2.189010 8.866283 3.435672 1.093162 2.168301 9.873317 9.371609 4.644026 4.684597 6.869814 6.951067 5.487345 5.344064 7.519182 2.499222 4.337999 0.000000 4.815626 6.014846 4.307706 11.205197 10.454379 4.543969 5.209540 2.100580 5.438143 10.212301 2.101164 5.870386 5.151125 5.184544 6.341423 3.260473 6.443671 5.479303 7.666170 3.831313 7.761846 8.815678 8.836777 3.306060 1.092158 6.531189 6.641656 6.031543 4.562940 4.432674 4.795161 6.534274 7.925069 8.062820 9.811078 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H11ClN6O4</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="5.798196"
                                 y3="-1.096276"
                                 z3="1.802239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.383876"
                                 y3="-3.049699"
                                 z3="-0.909413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.445915"
                                 y3="-1.979691"
                                 z3="-0.374897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-6.78352"
                                 y3="0.970589"
                                 z3="1.041132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-6.528509"
                                 y3="-1.284357"
                                 z3="0.78876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.396109"
                                 y3="1.820565"
                                 z3="-0.541069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="3.848801"
                                 y3="1.60063"
                                 z3="1.236418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="2.791208"
                                 y3="-0.353235"
                                 z3="-1.655334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-1.726839"
                                 y3="-2.008088"
                                 z3="-0.528883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-6.080339"
                                 y3="-0.076488"
                                 z3="0.769527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="4.440482"
                                 y3="-1.711409"
                                 z3="-0.467766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.069246"
                                 y3="2.247671"
                                 z3="-0.890768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.370693"
                                 y3="2.384103"
                                 z3="-1.440722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.457892"
                                 y3="0.772982"
                                 z3="-0.651663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.912251"
                                 y3="0.528683"
                                 z3="-0.274846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.996906"
                                 y3="0.567681"
                                 z3="-0.680551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.507348"
                                 y3="-0.770914"
                                 z3="-0.229931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.945355"
                                 y3="2.385558"
                                 z3="0.622165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.77546"
                                 y3="1.614857"
                                 z3="0.038928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.899275"
                                 y3="0.44806"
                                 z3="0.434233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.861533"
                                 y3="-0.985207"
                                 z3="0.094251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.126108"
                                 y3="1.437253"
                                 z3="0.387236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.65303"
                                 y3="0.129771"
                                 z3="0.4090">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.61548"
                                 y3="-0.769562"
                                 z3="0.473098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="3.54629"
                                 y3="-1.475053"
                                 z3="-1.485143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.744647"
                                 y3="2.714783"
                                 z3="-1.634483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.158442"
                                 y3="2.83436"
                                 z3="0.044761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.610521"
                                 y3="3.447259"
                                 z3="-1.620693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.465414"
                                 y3="1.842697"
                                 z3="-2.398689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.20099"
                                 y3="0.175284"
                                 z3="-1.547688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.181379"
                                 y3="0.340951"
                                 z3="0.141181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.658932"
                                 y3="3.377002"
                                 z3="0.969294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.378209"
                                 y3="2.631879"
                                 z3="0.011052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.282093"
                                 y3="-1.993836"
                                 z3="0.099697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.772742"
                                 y3="2.282837"
                                 z3="0.635946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.433349"
                                 y3="-2.270393"
                                 z3="-2.225068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a34" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a35" order="S"/>
                           <bond atomRefs2="a25 a36" order="S"/>
                        </bondArray>
                        <formula concise="C14H11ClN6O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">351.6405999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H11ClN6O4/c15-13-12-14(17-7-16-13)19(8-18-12)5-1-2-9-3-4-10(20(22)23)6-11(9)21(24)25/h3-4,6-8H,1-2,5H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,14,19,22,13,21,25,18,15,23,17,20,24,16,1,11,8,7,6,10,9,4,5,2,3/E:(22,23)(24,25)/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,18.2,22.1,23.1,24.1,25.1/rA:36ClO1O1O1O1NN2N2NNN2CCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;s2s3;s4s5;;;s6s12;s12;s14;s6s8;s9s15;s6s7;s15;s7s16;s17;s19;s10s21s22;s1s11s20;s8s11;s12;s12;s13;s13;s14;s14;s18;s19;s21;s22;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4198547 0.0840353 0.0773435</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= 80757 LenC2= 12520 LenP2D= 39332.</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= 4.10D-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= 261 261 261 261 261 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">-1627.24725298605</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1627.20679121838</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.040461767668</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1609.26834367037</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">17.938447548012</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1609.26846565160</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000121981232</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1597.53525571565</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">11.733209935952</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1499.97976503265</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">97.555490683003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1555.01872653341</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-55.038961500764</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1617.06564006456</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-62.046913531146</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1607.23092167161</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">9.834718392944</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1627.11111364796</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-19.880191976349</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1614.40088877009</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">12.710224877872</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1623.92542384459</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-9.524535074499</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1615.93401259302</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">7.991411251574</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1627.49876581204</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-11.564753219021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1627.44639878228</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.052367029759</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1627.66883234804</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.222433565759</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1627.81270975439</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.143877406354</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1627.82238492806</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009675173673</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1627.84178103208</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.019396104020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1627.84866918539</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006888153303</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1627.84899972695</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000330541565</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1627.84905339209</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000053665134</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1627.84905830252</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004910436</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1627.84905721899</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001083533</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1627.84905712945</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000089539</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1627.84905721564</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000086192</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1627.84905006405</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000007151594</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1627.84907344937</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023385325</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1627.84908376020</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010310825</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1627.84908466447</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000904269</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1627.84908489126</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000226790</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1627.84908490288</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011628</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1627.84908490518</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002297</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1627.84908490552</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000340</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1627.84908490557</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000051</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1627.84908490563</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000055</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">-1627.84908491</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">36</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.621551213098e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.167168236331e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.743395115017e+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">IVT=      257638 IEndB=      257638 NGot=   402653184 MDV=   402490867</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402490867 LenY=   402412026</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="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= 402652540 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="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 700000000 NMat= 111 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 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= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</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= 6.99D+02 9.11D+00.</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= 9.23D+02 7.84D+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= 3.07D+00 1.79D-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= 4.55D-03 5.81D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">98 vectors produced by pass 4 Test12= 1.74D-14 1.00D-09 XBig12= 8.78D-07 5.98D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">31 vectors produced by pass 5 Test12= 1.74D-14 1.00D-09 XBig12= 1.03D-10 9.10D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.74D-14 1.00D-09 XBig12= 3.22D-14 2.00D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 564 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 223.35 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">288.362 -27.275 234.473 9.143 16.463 147.211</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">538.735 -55.904 583.536 43.683 69.521 302.399</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">PT6005.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Mar  6 00:48:49 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="93">-100.71449 -18.82699 -18.82603 -18.82470 -18.82450 -14.23777 -14.23581 -14.09989 -14.04115 -14.03298 -14.03213 -10.02361 -10.01297 -10.00927 -10.00884 -10.00150 -9.99344 -9.99246 -9.98569 -9.97697 -9.97533 -9.97479 -9.96774 -9.94948 -9.94554 -9.19330 -7.01923 -7.00593 -7.00427 -1.13703 -1.13482 -0.98955 -0.98142 -0.98004 -0.93436 -0.87463 -0.86350 -0.84703 -0.79782 -0.78372 -0.77554 -0.75140 -0.72876 -0.70422 -0.68378 -0.65449 -0.63386 -0.62313 -0.61690 -0.58935 -0.55609 -0.55205 -0.52688 -0.52245 -0.50988 -0.50437 -0.49397 -0.49246 -0.48804 -0.48454 -0.47474 -0.46354 -0.45679 -0.45348 -0.44639 -0.44281 -0.43896 -0.42084 -0.41738 -0.40093 -0.39602 -0.38729 -0.38272 -0.38082 -0.36085 -0.35621 -0.34713 -0.34318 -0.29990 -0.29290 -0.29009 -0.28866 -0.28758 -0.28382 -0.28233 -0.27790 -0.27659 -0.26952 -0.26220 -0.26094 -0.25582 -0.24641 -0.23053</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="187">-0.16458 -0.16125 -0.10465 -0.09095 -0.07551 -0.07246 -0.04078 -0.02256 0.01391 0.03853 0.04236 0.05018 0.05656 0.06229 0.06501 0.06730 0.07752 0.09396 0.09698 0.10284 0.10993 0.12242 0.12415 0.12597 0.12939 0.13548 0.13626 0.13884 0.15601 0.16294 0.16633 0.17231 0.17970 0.18065 0.18694 0.20101 0.21304 0.21588 0.21894 0.22692 0.23154 0.24287 0.24889 0.25051 0.25191 0.25397 0.26752 0.27218 0.27807 0.27934 0.28504 0.28744 0.29126 0.29840 0.29872 0.30805 0.31546 0.32423 0.32881 0.33659 0.34183 0.35084 0.35550 0.35643 0.36252 0.36978 0.37449 0.38270 0.38893 0.39495 0.40528 0.41068 0.42202 0.43338 0.44099 0.44792 0.45347 0.46553 0.47539 0.48056 0.48697 0.50667 0.51338 0.51932 0.52048 0.53480 0.54201 0.54481 0.55159 0.55947 0.56687 0.57013 0.57779 0.58637 0.60628 0.61618 0.62164 0.63728 0.64269 0.64920 0.65164 0.65620 0.66480 0.67669 0.68134 0.68439 0.70763 0.70909 0.71575 0.72483 0.73713 0.74627 0.76039 0.77990 0.79256 0.79801 0.80421 0.82180 0.82926 0.84473 0.85856 0.86516 0.88857 0.89045 0.90428 0.91292 0.94090 0.94355 0.96521 0.97335 0.98862 1.02288 1.03243 1.05604 1.07565 1.08574 1.09660 1.11295 1.12839 1.13915 1.16671 1.19747 1.21090 1.24836 1.28232 1.28509 1.31971 1.35702 1.36152 1.39816 1.41074 1.43838 1.46576 1.50708 1.53258 1.56550 1.72053 1.73681 5.86777 5.89127 5.90253 8.82727 22.24205 22.32684 22.42238 22.46686 22.49535 22.50559 22.52687 22.53048 22.59654 22.61091 22.65278 22.65586 22.67821 22.72730 31.30130 31.32735 31.45150 31.48313 31.49727 31.53044 41.42459 41.43110 41.52213 41.53704 217.73156</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 O O O O N N N N N N 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="36">0.028134 -0.179682 -0.180208 -0.193851 -0.186195 -0.157713 -0.026522 -0.012440 0.011783 0.024892 0.063782 -0.391768 -0.454817 -0.435590 0.384134 0.150446 0.225350 -0.215238 -0.338189 0.130264 -0.505041 -0.413333 0.428367 -0.303895 -0.348989 0.223794 0.215936 0.240699 0.262796 0.254479 0.270296 0.274452 0.266964 0.333575 0.295005 0.258322</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="25">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">Cl O O O O N N N N N N C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="25">0.028134 -0.179682 -0.180208 -0.193851 -0.186195 -0.157713 -0.026522 -0.012440 0.011783 0.024892 0.063782 0.047961 0.048677 0.089186 0.384134 0.150446 0.225350 0.059214 -0.071225 0.130264 -0.171466 -0.118328 0.428367 -0.303895 -0.090666</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-3.41024952e-01 3.06885751e+00 -1.11778531e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.88361938e+02 -2.72754259e+01 2.34472834e+02 9.14300596e+00 1.64625469e+01 1.47210908e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-2.4238 -0.3994 -0.0002 0.0006 0.0011 6.4454 14.3167 17.2983 18.3087</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">14.2963 17.2933 18.2293 37.4231 48.0079 60.3411 79.9407 89.5085 130.7803 151.0949 154.8274 157.6093 178.5117 214.8570 235.9685 256.8532 276.4970 286.4249 290.5170 331.9605 361.4439 369.0796 380.6210 431.8142 453.3196 482.0372 508.1106 529.1771 545.5331 560.7557 585.0001 625.5730 635.0371 644.2345 647.0882 657.9431 672.5095 684.3761 700.0594 724.3552 756.1826 765.5104 789.0470 792.9186 804.0901 842.3441 853.5506 868.2252 889.7981 903.9233 918.4604 959.1256 973.6511 999.2266 1044.9985 1056.2186 1077.3785 1099.2179 1109.7988 1121.4873 1148.2029 1158.8108 1186.0510 1190.2363 1209.0686 1215.8271 1218.5395 1249.2393 1270.7107 1283.7059 1286.4206 1302.6310 1305.3857 1335.7248 1357.5287 1359.7592 1366.7737 1373.3980 1384.0904 1397.2296 1400.7098 1419.1029 1429.9866 1443.0167 1465.3888 1472.6034 1477.8530 1506.4528 1564.3062 1587.3316 1611.0454 2978.0943 2995.9585 3015.5213 3028.8285 3050.8372 3081.9758 3172.2645 3188.6565 3190.4759 3191.3909 3226.9931</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="102">11.1310 12.9534 7.8001 10.4532 11.1727 10.0575 8.3945 9.2446 3.3484 4.3822 6.2399 5.6180 10.6439 4.3452 5.1749 4.5251 4.4080 5.4572 3.8307 8.9413 6.8346 6.7303 12.2390 3.6950 3.9436 4.4069 6.9246 4.2729 6.8798 5.7473 5.1692 7.2109 5.7347 4.3922 6.0430 6.1360 6.5090 3.8955 3.3411 6.8579 7.2178 4.6945 4.1021 2.5197 7.5864 1.5302 1.5261 3.9593 4.1916 3.2100 1.4405 1.4636 2.7558 1.4185 2.3804 2.2575 2.6030 4.7716 3.2408 3.2762 1.7815 2.3327 2.1510 3.0229 5.4518 3.0714 2.4429 1.7330 1.4551 1.3825 5.6483 1.4913 3.6536 1.9043 2.6351 3.3107 3.1955 1.4260 4.9259 3.9771 1.9477 4.3472 1.2164 2.3968 1.1920 1.5314 1.9500 8.3530 9.9169 8.5325 6.8441 1.0604 1.0620 1.0653 1.0930 1.1003 1.1053 1.0884 1.0937 1.0951 1.0932 1.0985</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="102">0.0013 0.0023 0.0015 0.0086 0.0152 0.0216 0.0316 0.0436 0.0337 0.0589 0.0881 0.0822 0.1998 0.1182 0.1698 0.1759 0.1986 0.2638 0.1905 0.5805 0.5261 0.5402 1.0447 0.4059 0.4775 0.6033 1.0533 0.7050 1.2063 1.0648 1.0423 1.6626 1.3626 1.0740 1.4908 1.5650 1.7344 1.0750 0.9647 2.1201 2.4317 1.6208 1.5048 0.9334 2.8900 0.6397 0.6551 1.7585 1.9553 1.5453 0.7159 0.7933 1.5392 0.8345 1.5315 1.4839 1.7802 3.3969 2.3518 2.4278 1.3838 1.8456 1.7828 2.5231 4.6956 2.6750 2.1372 1.5934 1.3843 1.3423 5.5072 1.4909 3.6681 2.0018 2.8612 3.6065 3.5170 1.5847 5.5599 4.5746 2.2514 5.1581 1.4655 2.9406 1.5081 1.9566 2.5093 11.1687 14.2977 12.6666 10.4661 5.5410 5.6160 5.7074 5.9079 6.0341 6.1859 6.4533 6.5521 6.5680 6.5602 6.7399</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="102">0.2931 0.6069 0.4813 0.2461 0.3263 1.8408 0.3479 0.8983 0.1892 1.2771 3.2456 1.4366 2.9142 1.2647 1.3441 1.6375 2.5740 2.1310 1.8061 1.3909 1.5294 5.5205 4.6904 0.4453 1.3838 4.6539 2.7485 3.4456 14.2844 4.8811 1.4317 7.4035 3.2188 12.9602 7.6730 13.9227 23.5932 15.2032 5.5953 2.6318 12.5501 15.5570 12.6403 12.8244 28.4292 14.4683 32.3197 12.5609 58.1012 38.1803 12.5215 26.0508 2.3550 1.0251 8.2952 28.2242 10.2871 37.4689 10.8869 2.3627 21.8198 46.4952 18.3736 93.0065 172.0205 176.3224 90.8751 30.4560 5.3052 5.7529 65.1949 3.9115 66.7369 15.4998 52.0923 94.8312 3.2783 4.0985 40.8373 32.5122 56.8468 63.0616 62.5638 65.2865 21.5956 49.3784 21.2335 136.4454 75.8179 10.7193 66.2600 19.0053 7.2422 19.8718 14.4287 24.8462 8.2704 4.3072 5.9728 16.2634 6.6085 0.1061</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="36">17 8 8 8 8 7 7 7 7 7 7 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</array>
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.71" size="3">-0.000013410 0.000000353 0.000012679</array>
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                        id="a2"
                        x3="2.226207"
                        y3="-3.089113"
                        z3="0.681439"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.276144"
                        y3="-2.038352"
                        z3="0.152788"/>
                  <atom elementType="O"
                        id="a4"
                        x3="6.5656"
                        y3="1.184329"
                        z3="-0.812405"/>
                  <atom elementType="O"
                        id="a5"
                        x3="6.371513"
                        y3="-1.089263"
                        z3="-0.731093"/>
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                        x3="-2.685746"
                        y3="1.658197"
                        z3="0.483532"/>
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                        x3="-4.067678"
                        y3="1.526544"
                        z3="-1.357956"/>
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                        x3="-3.052524"
                        y3="-0.600812"
                        z3="1.424515"/>
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                        y3="-2.041656"
                        z3="0.351936"/>
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                        x3="5.885927"
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                        z3="-0.642501"/>
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                        id="a11"
                        x3="-4.616447"
                        y3="-1.915498"
                        z3="0.082575"/>
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                        id="a12"
                        x3="-0.248522"
                        y3="2.128284"
                        z3="0.954323"/>
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                        id="a13"
                        x3="-1.7104"
                        y3="2.183875"
                        z3="1.458617"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.193547"
                        y3="0.686319"
                        z3="0.625334"/>
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                        id="a15"
                        x3="1.667076"
                        y3="0.511066"
                        z3="0.286464"/>
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                        z3="0.510881"/>
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                        z3="-0.656104"/>
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                        y3="1.641024"
                        z3="0.083272"/>
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                        id="a20"
                        x3="-4.11073"
                        y3="0.317987"
                        z3="-0.642412"/>
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                        id="a21"
                        x3="3.673849"
                        y3="-0.916534"
                        z3="-0.116792"/>
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                        id="a22"
                        x3="3.873752"
                        y3="1.527275"
                        z3="-0.226288"/>
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                        id="a23"
                        x3="4.441163"
                        y3="0.240187"
                        z3="-0.321573"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-4.787258"
                        y3="-0.913357"
                        z3="-0.794615"/>
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                        id="a25"
                        x3="-3.76623"
                        y3="-1.728236"
                        z3="1.146794"/>
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                        id="a26"
                        x3="0.385637"
                        y3="2.559233"
                        z3="1.754072"/>
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                        id="a27"
                        x3="-0.144668"
                        y3="2.783411"
                        z3="0.066969"/>
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                        id="a28"
                        x3="-1.989053"
                        y3="3.224029"
                        z3="1.704867"/>
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                        id="a29"
                        x3="-1.821957"
                        y3="1.572115"
                        z3="2.37136"/>
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                        id="a30"
                        x3="-0.076105"
                        y3="0.018342"
                        z3="1.466285"/>
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                        id="a31"
                        x3="-0.403878"
                        y3="0.29492"
                        z3="-0.219538"/>
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                        id="a32"
                        x3="-2.943238"
                        y3="3.311801"
                        z3="-0.920769"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.077734"
                        y3="2.641746"
                        z3="0.16877"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.12523"
                        y3="-1.909854"
                        z3="-0.178467"/>
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                        id="a35"
                        x3="4.502347"
                        y3="2.406549"
                        z3="-0.389841"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.654871"
                        y3="-2.571525"
                        z3="1.831829"/>
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               <bondArray>
                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a35" order="S"/>
                  <bond atomRefs2="a25 a36" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">351.6405999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H11ClN6O4/c15-13-12-14(17-7-16-13)19(8-18-12)5-1-2-9-3-4-10(20(22)23)6-11(9)21(24)25/h3-4,6-8H,1-2,5H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,14,19,22,13,21,25,18,15,23,17,20,24,16,1,11,8,7,6,10,9,4,5,2,3/E:(22,23)(24,25)/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,18.2,22.1,23.1,24.1,25.1/rA:36ClO1O1O1O1NN2N2NNN2CCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;s2s3;s4s5;;;s6s12;s12;s14;s6s8;s9s15;s6s7;s15;s7s16;s17;s19;s10s21s22;s1s11s20;s8s11;s12;s12;s13;s13;s14;s14;s18;s19;s21;s22;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
