<?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-KIMIK2023</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000224487</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">2-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,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="0.28942"
                        y3="2.86641"
                        z3="-0.00035"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="4.13074"
                        y3="-0.86545"
                        z3="-0.00002"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.60015"
                        y3="-1.56613"
                        z3="0.00041"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.6367"
                        y3="0.5678"
                        z3="-0.00004"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-3.98994"
                        y3="0.24295"
                        z3="-0.00026"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.26553"
                        y3="0.19076"
                        z3="0.0000"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.7275"
                        y3="1.19899"
                        z3="-0.00016"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.15052"
                        y3="-1.15808"
                        z3="0.00016"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.08733"
                        y3="0.88584"
                        z3="-0.00016"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.50407"
                        y3="-1.48189"
                        z3="0.00017"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.45868"
                        y3="-0.45862"
                        z3="0.0000"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.72289"
                        y3="-0.35335"
                        z3="0.00048"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.59937"
                        y3="-1.96333"
                        z3="0.00031"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.8406"
                        y3="1.67727"
                        z3="-0.00028"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.81721"
                        y3="-2.5283"
                        z3="0.00031"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.84159"
                        y3="1.57001"
                        z3="-0.00042"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-4.79954"
                        y3="-0.36158"
                        z3="-0.00055"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.15855"
                        y3="1.23018"
                        z3="-0.0007"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
               </bondArray>
               <formula concise="C7H6Cl2N2O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">198.99369999999993</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/C7H6Cl2N2O/c8-4-1-2-6(5(9)3-4)11-7(10)12/h1-3,11H,10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,8,9,11,7,6,12,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.1/rA:18ClClO1NNC3C3C3C3C3C3C3HHHHHH/rB:;;;;s4;s1s6;s6;s7;s8;s2s9s10;s3s4s5;s8;s9;s10;s4;s5;s5;/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-8849.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=000224487.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000224487</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="18">35 35 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="18">34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="18">3 3 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="18">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="18">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="18">1 2 3 4 4 4 5 5 5 6 6 7 8 8 9 9 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="18">7 11 12 6 12 16 12 17 18 7 8 9 10 13 11 14 11 15</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="18">1.724 1.7208 1.219 1.4221 1.4242 1.0229 1.4003 1.0104 1.0015 1.4151 1.4115 1.3954 1.3917 1.1004 1.3948 1.0926 1.3994 1.0923</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="18">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="27">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="27">6 6 12 12 12 17 4 4 7 1 1 6 6 6 10 7 7 11 8 8 11 2 2 9 3 3 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="27">4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="27">12 16 16 17 18 18 7 8 8 6 9 9 10 13 13 11 14 14 11 15 15 9 10 10 4 5 5</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="27">124.3253 116.9295 118.7452 118.0484 124.8951 117.0565 119.1895 122.5174 118.2931 120.7148 117.6892 121.596 120.5965 119.8967 119.5068 118.409 120.6159 120.9751 119.5576 120.114 120.3283 119.1152 119.3371 121.5478 124.5206 120.9818 114.4976</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="27">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="36">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">12 12 16 16 6 6 16 16 17 17 18 18 4 4 8 8 4 4 7 7 1 1 6 6 6 6 13 13 7 7 14 14 8 8 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="36">6 6 6 6 12 12 12 12 12 12 12 12 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="36">7 8 7 8 3 5 3 5 3 4 3 4 1 9 1 9 10 13 10 13 11 14 11 14 11 15 11 15 2 10 2 10 2 9 2 9</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="36">-179.9818 0.0194 0.0149 -179.9839 -0.0345 -179.9731 179.9688 0.0302 0.0197 179.9607 -179.9685 -0.0275 0.0017 -179.9987 -179.9994 0.0001 179.9993 -0.0029 0.0005 179.9982 179.9995 -0.0005 -0.0001 179.9999 -0.0012 179.999 -179.9989 0.0013 179.999 -0.0006 -0.001 179.9994 -179.9984 0.0012 0.0015 -179.9989</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">91</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">108</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">18</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</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= 4278 NPrTT= 21178 LenC2= 3828 LenP2D= 12895.</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= 148 RedAO= T EigKep= 4.77D-04 NBF= 148</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148</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 5 out of a maximum of 91</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="48">0.01372 0.01385 0.01400 0.01525 0.01687 0.01687 0.01761 0.01944 0.02016 0.02066 0.02108 0.02124 0.02140 0.02153 0.02158 0.14064 0.15706 0.16000 0.16003 0.16006 0.16172 0.17271 0.22091 0.22851 0.23789 0.24634 0.24999 0.25006 0.26153 0.28382 0.32803 0.33655 0.34500 0.34560 0.37231 0.40880 0.41689 0.42675 0.43847 0.44363 0.45456 0.45786 0.46175 0.47200 0.47793 0.50161 0.59496 0.88897</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.21236777D-06.</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">0.00130705 0.00000081</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000052 0.00000008</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="81">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="81">3.47434 3.44419 2.39317 2.66499 2.66078 1.93576 2.63106 1.92165 1.92359 2.68962 2.69035 2.65180 2.66331 2.06323 2.66095 2.06459 2.65937 2.06632 2.21960 1.99850 2.06509 2.03237 2.17279 2.07803 2.07648 2.16245 2.04425 2.07441 2.06012 2.14865 2.10877 2.06211 2.11230 2.05578 2.10730 2.12011 2.09044 2.09187 2.10088 2.07313 2.09159 2.11847 2.17409 2.12970 1.97939 -3.14156 0.00003 0.00003 -3.14156 -0.00010 -3.14157 3.14149 0.00003 0.00003 3.14150 -3.14159 -0.00012 0.00000 3.14159 3.14159 0.00000 -3.14159 0.00001 0.00000 -3.14158 3.14159 0.00000 0.00000 -3.14159 0.00000 -3.14159 3.14159 0.00000 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="81">0.00003 -0.00038 -0.00072 0.00008 0.00025 -0.00012 0.00030 0.00004 -0.00008 0.00008 0.00005 0.00011 0.00002 0.00000 0.00010 -0.00009 -0.00002 -0.00004 -0.00020 -0.00001 0.00021 0.00005 0.00005 -0.00010 0.00024 -0.00017 -0.00007 0.00012 -0.00029 0.00017 -0.00002 0.00001 0.00001 -0.00022 0.00016 0.00006 0.00003 0.00000 -0.00004 -0.00003 -0.00009 0.00011 -0.00007 -0.00011 0.00018 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="81">-0.00002 -0.00033 -0.00018 0.00009 -0.00028 0.00008 -0.00022 -0.00016 -0.00014 -0.00025 0.00007 -0.00003 -0.00004 0.00009 -0.00008 -0.00019 -0.00026 -0.00011 -0.00066 0.00032 0.00034 -0.00016 0.00018 -0.00002 0.00015 0.00002 -0.00017 -0.00024 -0.00017 0.00042 0.00000 -0.00004 0.00004 -0.00051 0.00038 0.00013 -0.00014 0.00014 0.00000 -0.00019 -0.00022 0.00041 0.00003 0.00016 -0.00019 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="81">-0.00010 -0.00121 -0.00081 0.00035 0.00093 -0.00035 0.00083 0.00019 -0.00010 0.00030 0.00016 0.00035 0.00008 -0.00011 0.00029 -0.00021 0.00008 -0.00006 -0.00010 -0.00068 0.00079 0.00042 0.00025 -0.00067 0.00057 -0.00032 -0.00025 0.00055 -0.00115 0.00060 -0.00014 0.00015 -0.00001 -0.00066 0.00063 0.00004 0.00026 0.00001 -0.00027 0.00004 -0.00024 0.00020 0.00000 -0.00069 0.00069 0.00000 0.00001 -0.00004 -0.00003 0.00025 -0.00029 0.00029 -0.00025 -0.00022 0.00030 -0.00029 0.00024 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="81">-0.00012 -0.00153 -0.00099 0.00045 0.00065 -0.00028 0.00062 0.00003 -0.00024 0.00005 0.00022 0.00031 0.00004 -0.00002 0.00020 -0.00040 -0.00018 -0.00017 -0.00077 -0.00036 0.00113 0.00026 0.00043 -0.00069 0.00072 -0.00030 -0.00042 0.00031 -0.00132 0.00102 -0.00015 0.00011 0.00004 -0.00118 0.00101 0.00017 0.00012 0.00015 -0.00027 -0.00016 -0.00045 0.00061 0.00003 -0.00052 0.00049 0.00000 0.00001 -0.00003 -0.00002 0.00024 -0.00027 0.00028 -0.00024 -0.00021 0.00029 -0.00027 0.00023 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 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 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="81">3.47422 3.44265 2.39218 2.66543 2.66143 1.93548 2.63167 1.92168 1.92335 2.68966 2.69058 2.65211 2.66335 2.06320 2.66116 2.06420 2.65920 2.06615 2.21883 1.99814 2.06621 2.03263 2.17322 2.07734 2.07720 2.16215 2.04383 2.07472 2.05880 2.14967 2.10863 2.06222 2.11234 2.05460 2.10831 2.12027 2.09056 2.09202 2.10061 2.07297 2.09113 2.11908 2.17413 2.12917 1.97989 -3.14156 0.00004 0.00000 -3.14158 0.00014 3.14135 -3.14142 -0.00021 -0.00018 -3.14140 3.14132 0.00010 0.00000 -3.14158 3.14158 0.00000 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00001 0.00000 3.14159 0.00000 3.14159 3.14159 0.00000 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159</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">0.000722 0.000130 0.005183 0.001307</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">-1.958226e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="18">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="18">1 2 3 4 4 4 5 5 5 6 6 7 8 8 9 9 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="18">7 11 12 6 12 16 12 17 18 7 8 9 10 13 11 14 11 15</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="18">1.8385 1.8226 1.2664 1.4103 1.408 1.0244 1.3923 1.0169 1.0179 1.4233 1.4237 1.4033 1.4094 1.0918 1.4081 1.0925 1.4073 1.0935</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="18">-DE/DX =    0.0|-DE/DX =   -0.0004|-DE/DX =   -0.0007|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0003|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="27">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="27">6 6 12 12 12 17 4 4 7 1 1 6 6 6 10 7 7 11 8 8 11 2 2 9 3 3 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="27">4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="27">12 16 16 17 18 18 7 8 8 6 9 9 10 13 13 11 14 14 11 15 15 9 10 10 4 5 5</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="27">127.1737 114.5055 118.3207 116.446 124.4916 119.0624 118.9736 123.8993 117.1271 118.8551 118.0362 123.1087 120.8238 118.15 121.0261 117.7876 120.7393 121.4732 119.7735 119.8551 120.3714 118.7816 119.8392 121.3792 124.5664 122.0227 113.4109</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="27">-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0003|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0002</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="35">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">12 12 16 16 6 6 16 16 17 17 18 18 4 4 8 8 4 4 7 7 1 1 6 6 6 6 13 13 7 7 14 14 8 8 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="35">6 6 6 6 12 12 12 12 12 12 12 12 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="35">7 8 7 8 3 5 3 5 3 4 3 4 1 9 1 9 10 13 10 13 11 14 11 14 11 15 11 15 2 10 2 10 2 9 2</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="35">-179.9982 0.0019 0.0018 -179.9981 -0.006 180.0015 -180.0059 0.0015 0.0019 -180.0053 180.0002 -0.007 0.0 -180.0002 179.9999 -0.0002 180.0001 0.0005 0.0002 -179.9995 -180.0 0.0 0.0002 180.0001 0.0 180.0002 179.9996 -0.0002 -180.0001 0.0 -0.0001 -180.0 -180.0 -0.0001 -0.0002</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="0.289416"
                                 y3="2.86641"
                                 z3="-0.000346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="4.130739"
                                 y3="-0.865447"
                                 z3="-0.000022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.600152"
                                 y3="-1.566126"
                                 z3="0.000407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.636698"
                                 y3="0.567804"
                                 z3="-0.000039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-3.989937"
                                 y3="0.242952"
                                 z3="-0.000261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.265526"
                                 y3="0.190762"
                                 z3="-0.000004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.727496"
                                 y3="1.198993"
                                 z3="-0.00016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.150521"
                                 y3="-1.158076"
                                 z3="0.000157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.087332"
                                 y3="0.885836"
                                 z3="-0.00016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.504071"
                                 y3="-1.48189"
                                 z3="0.000172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.458678"
                                 y3="-0.458623"
                                 z3="0.000001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.722894"
                                 y3="-0.353346"
                                 z3="0.00048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.59937"
                                 y3="-1.963333"
                                 z3="0.00031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.840598"
                                 y3="1.677273"
                                 z3="-0.000283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.81721"
                                 y3="-2.528301"
                                 z3="0.000314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.841592"
                                 y3="1.570012"
                                 z3="-0.000416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.79954"
                                 y3="-0.361583"
                                 z3="-0.000552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.158552"
                                 y3="1.230183"
                                 z3="-0.000697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                        </bondArray>
                        <formula concise="C7H6Cl2N2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">198.99369999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H6Cl2N2O/c8-4-1-2-6(5(9)3-4)11-7(10)12/h1-3,11H,10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,8,9,11,7,6,12,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.1/rA:18ClClO1NNC3C3C3C3C3C3C3HHHHHH/rB:;;;;s4;s1s6;s6;s7;s8;s2s9s10;s3s4s5;s8;s9;s10;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  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="148">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="148">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="148">0.74381 1.22405 0.97439 1.00973 1.08612 0.93061 1.80190 1.78445 1.80271 0.22692 0.22816 0.22752 0.91732 0.69773 0.92105 0.91892 0.55162 0.96534 0.74381 1.22405 0.97426 1.01005 1.08675 0.92429 1.78426 1.80241 1.80245 0.22817 0.22694 0.22762 0.69553 0.92368 0.91685 0.54391 0.92748 0.96603 1.13241 0.85930 0.96837 0.83193 1.30451 1.05130 1.07076 0.44169 0.20110 0.39353 1.15908 0.83123 0.81593 0.74545 0.94915 0.98254 1.19754 0.15331 0.15796 0.50266 1.15907 0.83137 0.82043 0.72182 0.95612 0.98623 1.21802 0.20966 0.18939 0.56859 1.17434 0.81406 0.76381 0.26024 0.81635 0.94057 0.83047 -0.11442 -0.28504 0.18828 1.17429 0.81393 0.74074 0.68533 0.95076 0.78420 0.88304 0.14554 -0.07019 0.27342 1.17432 0.81407 0.75289 0.54173 0.95086 0.92163 0.76528 0.03960 0.08917 0.23005 1.17432 0.81405 0.74951 0.49897 0.91608 0.92767 0.79662 0.05310 0.06293 0.21400 1.17435 0.81405 0.75132 0.52477 0.91732 0.94015 0.77421 -0.01913 0.12215 0.22955 1.17434 0.81401 0.75268 0.60466 0.80565 0.95094 0.85179 -0.05630 0.00126 0.25527 1.17447 0.81443 0.79430 0.11478 0.85182 0.86822 0.78446 0.10933 0.07195 0.14289 0.49735 0.18482 0.50883 0.21711 0.51233 0.23144 0.49083 0.21222 0.49013 0.16416 0.50130 0.19191</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-3.2880 2.8472 -0.0016</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.3494</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-71.0871 -81.8375 -86.5356</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-8.7512 0.0076 -0.0013</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">8.7329 -2.0174 -6.7156 -8.7512 0.0076 -0.0013</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-197.6419 -41.6223 0.0073 -22.4636 25.4396 -0.0344 -26.8550 -14.4232 -0.0025 0.0010</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2605.3990 -1079.9563 -90.0118 31.5559 0.1885 16.2820 0.0631 0.0180 0.0716 -668.0836 -552.3903 -205.9606 0.0077 0.0290 27.5126</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="0.159059"
                                 y3="2.918075"
                                 z3="-0.000545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="4.267508"
                                 y3="-0.831319"
                                 z3="0.000186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.696015"
                                 y3="-1.621073"
                                 z3="0.00013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.652451"
                                 y3="0.505112"
                                 z3="-0.000174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-3.985433"
                                 y3="0.315315"
                                 z3="-0.000199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.290842"
                                 y3="0.137924"
                                 z3="-0.000083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.699026"
                                 y3="1.160614"
                                 z3="-0.000235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.168129"
                                 y3="-1.209738"
                                 z3="0.000155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.076717"
                                 y3="0.893892"
                                 z3="-0.000156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.54661"
                                 y3="-1.503162"
                                 z3="0.000236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.484427"
                                 y3="-0.453908"
                                 z3="0.000081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.765997"
                                 y3="-0.356597"
                                 z3="-0.000016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.577081"
                                 y3="-2.007683"
                                 z3="0.000265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.803452"
                                 y3="1.709669"
                                 z3="-0.000277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.881572"
                                 y3="-2.544043"
                                 z3="0.000416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.819993"
                                 y3="1.515678"
                                 z3="-0.000379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.821473"
                                 y3="-0.263568"
                                 z3="-0.00018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.085414"
                                 y3="1.328314"
                                 z3="-0.000323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                        </bondArray>
                        <formula concise="C7H6Cl2N2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">198.99369999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H6Cl2N2O/c8-4-1-2-6(5(9)3-4)11-7(10)12/h1-3,11H,10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,8,9,11,7,6,12,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.1/rA:18ClClO1NNC3C3C3C3C3C3C3HHHHHH/rB:;;;;s4;s1s6;s6;s7;s8;s2s9s10;s3s4s5;s8;s9;s10;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="171">0.000000 5.562131 0.000000 5.362397 7.008163 0.000000 3.017277 6.068934 2.368477 0.000000 4.893993 8.332214 2.326413 2.340689 0.000000 2.816319 4.660256 2.979752 1.410250 3.698847 0.000000 1.838541 4.086790 4.389087 2.441133 4.760114 1.423283 0.000000 4.127823 4.116808 2.893529 2.501044 4.424688 1.423674 2.429079 0.000000 2.788320 2.788533 5.394813 3.749379 6.089697 2.485322 1.403272 2.840417 0.000000 4.633857 2.802616 4.244263 3.777189 5.823260 2.463614 2.795372 1.409365 2.454971 0.000000 4.096048 1.822585 5.310297 4.246585 6.515427 2.837673 2.407143 2.436497 1.408116 1.407279 0.000000 4.390834 7.049507 1.266411 1.408022 1.392296 2.524073 3.782634 3.055642 5.001560 4.462420 5.251326 0.000000 4.980461 4.985366 2.153914 2.733232 4.124704 2.164616 3.415634 1.091812 3.932147 2.182798 3.433228 2.741795 0.000000 2.907414 2.932589 6.429461 4.615845 6.930597 3.470596 2.174872 3.932921 1.092536 3.449918 2.186971 5.940388 5.024610 0.000000 5.727284 2.937024 4.669708 4.667619 6.526690 3.451425 3.888818 2.171695 3.443469 1.093450 2.175339 5.136616 2.516477 4.352462 0.000000 2.425565 6.524267 3.256780 1.024360 2.475883 2.058278 2.543920 3.373503 3.946007 4.521882 4.733636 2.097697 3.736161 4.627513 5.493899 0.000000 5.910038 9.106696 2.521982 3.260915 1.016892 4.548386 5.701246 5.078520 6.994622 6.487609 7.308379 2.057580 4.588769 7.876112 7.080352 3.489211 0.000000 4.532426 8.627591 3.260263 2.568457 1.017921 3.976909 4.787379 4.953215 6.177425 6.303726 6.807286 2.140044 4.841207 6.899413 7.113374 2.273156 1.753817 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1400207 0.3867792 0.2887977</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= 141 141 141 142 142 MxSgAt= 18 MxSgA2= 18.</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">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</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">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</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">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</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">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</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= 4278 NPrTT= 21178 LenC2= 3809 LenP2D= 12786.</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= 148 RedAO= T EigKep= 5.46D-04 NBF= 148</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148</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= 141 141 141 141 141 MxSgAt= 18 MxSgA2= 18.</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">-1374.17733125327</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1374.07638316792</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.100948085348</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1374.36448943450</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.288106266575</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1374.35322890145</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.011260533049</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1374.43074503504</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.077516133590</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1374.46142881627</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.030683781233</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1374.46209708694</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000668270663</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1374.46225374899</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000156662059</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1374.46226296873</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009219740</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1374.46225306763</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000009901101</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1374.46225257507</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000492565</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1374.46225315493</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000579862</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1374.46225335450</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000199567</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1374.46225340262</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000048120</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1374.46225340371</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001097</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1374.46225340384</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000131</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1374.46225340386</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000012</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1374.46225340385</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000007</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">-1374.46225340</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.370400872492e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.909789278520e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.333538561279e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=62531825.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       86074 IEndB=       86074 NGot=   939524096 MDV=   878646172</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   878646172 LenY=   878623827</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  11026 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.29358561e+00 1.12018000e+00 -6.29366615e-04</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="18">17 17 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015397568 0.046911703 -0.000005669</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.047054319 -0.010930851 -0.000000024</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005655749 -0.063707966 0.000059198</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004923054 -0.007026384 0.000037593</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008115927 -0.001533711 0.000036000</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015389987 0.004850530 0.000003603</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008640778 -0.033807108 0.000004198</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009853202 -0.013370912 0.000004355</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003007995 0.003521822 -0.000002207</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004124360 -0.004293846 0.000000249</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.025336721 0.003144374 0.000000619</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009312311 0.060693451 -0.000148257</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003370568 0.007262373 -0.000002199</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000039838 0.000405772 -0.000000193</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000544112 -0.000762236 -0.000000406</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001625882 -0.000270338 0.000006301</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001794492 -0.006960254 0.000006182</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000172194 0.015873581 0.000000658</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.063707966</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.017001329</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1374.47660649962</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1374.47663136952</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024869907</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1374.47662687366</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004495862</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1374.47663380025</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006926587</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1374.47663408438</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000284137</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1374.47663409675</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012369</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1374.47663410187</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005121</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1374.47663410258</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000709</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1374.47663410262</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000039</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1374.47663410261</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000016</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">-1374.47663410</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.369753010576e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.880391164756e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.319152883751e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=62531825.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       86074 IEndB=       86074 NGot=   939524096 MDV=   878646172</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   878646172 LenY=   878623827</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  11026 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="148">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="148">O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="148">-100.729688 -100.708120 -18.744764 -14.056815 -14.035734 -10.050010 -9.986024 -9.983489 -9.975400 -9.939198 -9.929096 -9.922567 -9.208609 -9.187080 -7.034075 -7.020927 -7.020344 -7.012955 -6.999006 -6.998767 -0.975795 -0.887988 -0.845181 -0.821265 -0.799328 -0.759196 -0.695395 -0.682770 -0.606290 -0.575885 -0.547591 -0.524611 -0.515236 -0.475628 -0.441370 -0.434749 -0.414323 -0.410636 -0.402795 -0.372211 -0.369489 -0.356723 -0.340452 -0.326340 -0.305559 -0.299063 -0.274235 -0.267360 -0.243826 -0.240933 -0.227604 -0.204998 -0.060593 -0.056829 -0.051225 -0.005953 0.001161 0.025644 0.079242 0.085784 0.093500 0.118904 0.128236 0.148398 0.155043 0.166148 0.192635 0.208029 0.242385 0.245787 0.259374 0.276140 0.278499 0.283365 0.315711 0.321164 0.327450 0.338575 0.345455 0.350649 0.355369 0.380544 0.384697 0.399678 0.402276 0.407589 0.427969 0.432640 0.446715 0.475440 0.484509 0.500086 0.507621 0.532682 0.552277 0.558051 0.591301 0.597823 0.610612 0.638496 0.671441 0.680022 0.692440 0.720834 0.734267 0.766994 0.772823 0.786884 0.800315 0.837495 0.852297 0.892050 0.904332 0.921023 0.949989 0.988375 1.004091 1.019391 1.064200 1.097633 1.127163 1.174321 1.242701 1.296903 1.306647 1.383455 1.457619 1.684473 5.850973 5.871673 5.885646 5.897118 5.904029 5.914948 8.767805 8.845942 22.230602 22.372411 22.502260 22.559027 22.620638 22.668414 22.755222 31.426192 31.484847 41.534203 217.662587 217.756701</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="148">137.016882 137.016904 29.117776 22.044805 22.046331 15.960857 15.955725 15.956519 15.956632 15.954170 15.954808 15.954420 21.398266 21.398165 20.479738 20.496670 20.498123 20.479029 20.497739 20.497648 2.341068 2.126832 2.024375 2.039725 2.618429 2.395555 1.894727 2.093316 1.780683 1.673015 1.751202 1.511605 1.458592 1.508666 1.805752 1.700679 1.541874 1.264171 1.490059 1.233504 2.346592 2.019915 1.570035 1.684509 1.858008 2.386733 2.401551 1.997789 1.745661 1.739658 2.407570 1.783452 1.479327 1.788793 2.705612 2.747882 2.249624 1.380256 1.496302 1.917357 1.632367 1.456144 1.752976 1.517979 1.782265 1.545735 1.289839 1.377372 1.678127 1.217296 1.430871 1.562452 1.283613 1.556748 1.932301 1.372184 1.404163 2.059748 1.472776 1.396866 2.277462 1.549694 2.135278 2.382229 2.383571 1.610318 2.283887 2.276602 2.286005 1.716552 3.393049 2.545095 1.823562 2.807520 2.185515 2.498640 2.110266 2.602354 2.666789 3.289151 3.135590 3.021579 3.196437 2.756633 2.732595 2.677536 2.709565 2.785197 2.856855 2.912329 2.798185 2.867374 2.971841 3.123142 2.913845 2.976316 3.005508 3.045127 2.598577 3.508963 2.930431 3.566717 2.858155 3.281242 3.142002 3.206686 3.744014 4.961372 16.517718 16.518158 16.571379 16.542552 16.546718 16.528075 34.837074 34.894900 57.408632 57.394823 57.407602 57.406895 57.394638 57.397302 57.383215 80.073079 80.073529 105.846883 561.884500 561.991401</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.369753010576D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT459.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Dec  2 09:10:03 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">Cl Cl O N N C C C C C C C H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">-0.012366 -0.008517 -0.254905 -0.494858 -0.660692 0.611349 -0.381064 -0.279589 -0.207240 -0.228733 -0.154307 0.273357 0.317826 0.274057 0.256228 0.296943 0.345716 0.306795</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="47">-10.05001 -9.98602 -9.98349 -9.97540 -9.93920 -9.92910 -9.92257 -9.20861 -9.18708 -7.03407 -7.02093 -7.02034 -7.01295 -6.99901 -6.99877 -0.97579 -0.88799 -0.84518 -0.82126 -0.79933 -0.75920 -0.69539 -0.68277 -0.60629 -0.57588 -0.54759 -0.52461 -0.51524 -0.47563 -0.44137 -0.43475 -0.41432 -0.41064 -0.40279 -0.37221 -0.36949 -0.35672 -0.34045 -0.32634 -0.30556 -0.29906 -0.27423 -0.26736 -0.24383 -0.24093 -0.22760 -0.20500</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="96">-0.06059 -0.05683 -0.05123 -0.00595 0.00116 0.02564 0.07924 0.08578 0.09350 0.11890 0.12824 0.14840 0.15504 0.16615 0.19263 0.20803 0.24238 0.24579 0.25937 0.27614 0.27850 0.28337 0.31571 0.32116 0.32745 0.33857 0.34545 0.35065 0.35537 0.38054 0.38470 0.39968 0.40228 0.40759 0.42797 0.43264 0.44672 0.47544 0.48451 0.50009 0.50762 0.53268 0.55228 0.55805 0.59130 0.59782 0.61061 0.63850 0.67144 0.68002 0.69244 0.72083 0.73427 0.76699 0.77282 0.78688 0.80031 0.83750 0.85230 0.89205 0.90433 0.92102 0.94999 0.98837 1.00409 1.01939 1.06420 1.09763 1.12716 1.17432 1.24270 1.29690 1.30665 1.38346 1.45762 1.68447 5.85097 5.87167 5.88565 5.89712 5.90403 5.91495 8.76780 8.84594 22.23060 22.37241 22.50226 22.55903 22.62064 22.66841 22.75522 31.42619 31.48485 41.53420 217.66259 217.75670</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="148">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="148">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="148">-100.72969 -100.70812 -18.74476 -14.05682 -14.03573 -10.05001 -9.98602 -9.98349 -9.97540 -9.93920 -9.92910 -9.92257 -9.20861 -9.18708 -7.03407 -7.02093 -7.02034 -7.01295 -6.99901 -6.99877 -0.97579 -0.88799 -0.84518 -0.82126 -0.79933 -0.75920 -0.69539 -0.68277 -0.60629 -0.57588 -0.54759 -0.52461 -0.51524 -0.47563 -0.44137 -0.43475 -0.41432 -0.41064 -0.40279 -0.37221 -0.36949 -0.35672 -0.34045 -0.32634 -0.30556 -0.29906 -0.27423 -0.26736 -0.24383 -0.24093 -0.22760 -0.20500 -0.06059 -0.05683 -0.05123 -0.00595 0.00116 0.02564 0.07924 0.08578 0.09350 0.11890 0.12824 0.14840 0.15504 0.16615 0.19263 0.20803 0.24238 0.24579 0.25937 0.27614 0.27850 0.28337 0.31571 0.32116 0.32745 0.33857 0.34545 0.35065 0.35537 0.38054 0.38470 0.39968 0.40228 0.40759 0.42797 0.43264 0.44672 0.47544 0.48451 0.50009 0.50762 0.53268 0.55228 0.55805 0.59130 0.59782 0.61061 0.63850 0.67144 0.68002 0.69244 0.72083 0.73427 0.76699 0.77282 0.78688 0.80031 0.83750 0.85230 0.89205 0.90433 0.92102 0.94999 0.98837 1.00409 1.01939 1.06420 1.09763 1.12716 1.17432 1.24270 1.29690 1.30665 1.38346 1.45762 1.68447 5.85097 5.87167 5.88565 5.89712 5.90403 5.91495 8.76780 8.84594 22.23060 22.37241 22.50226 22.55903 22.62064 22.66841 22.75522 31.42619 31.48485 41.53420 217.66259 217.75670</array>
                        <matrix cols="148"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="148">0.39718 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11684 -0.00006 -0.00132 -0.00015 0.00000 0.00000 0.00000 0.00000 0.00050 0.00514 -0.00725 0.01216 0.02396 0.01407 -0.01010 -0.01020 -0.00060 -0.00790 -0.00485 -0.00109 0.00404 -0.00294 0.00455 0.00379 0.00370 0.00000 -0.00447 0.00000 0.00016 0.00136 0.00100 0.00000 0.00000 0.00073 -0.00027 0.00000 0.00000 0.00000 -0.00021 0.00000 0.00000 0.00000 -0.00899 0.00569 0.00000 0.00129 0.00393 0.00000 0.00189 0.00296 -0.00248 0.00125 -0.00071 -0.00051 0.00644 -0.00240 -0.00352 0.00000 0.00080 0.00144 0.00000 0.00216 0.00457 0.00000 0.00013 0.00086 0.00000 0.00186 -0.00068 0.00000 0.00353 -0.00030 0.00045 0.00000 0.00279 -0.00408 0.01022 0.00000 -0.00098 -0.00578 0.00000 0.00954 0.00000 -0.00218 0.00404 -0.00135 0.00058 -0.00244 0.00000 -0.00199 0.00000 0.00190 0.00155 0.00000 -0.00130 0.00119 0.00272 0.00336 0.00485 0.00549 0.01081 0.00475 -0.00230 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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4   N  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5   N  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  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="148">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="148">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="148">0.74383 1.22402 0.97474 1.01008 1.08699 0.93647 1.80089 1.78368 1.80286 0.22733 0.22884 0.22783 0.90020 0.67985 0.91925 0.92708 0.60937 0.98397 0.74383 1.22402 0.97461 1.01036 1.08867 0.92819 1.78246 1.80239 1.80264 0.22886 0.22729 0.22787 0.66543 0.91926 0.91598 0.57681 0.95094 0.98198 1.13251 0.85922 0.97155 0.85485 1.30156 1.01182 1.07351 0.45711 0.21874 0.40777 1.15906 0.83122 0.81800 0.73339 0.95501 0.99095 1.19398 0.13754 0.15597 0.49261 1.15908 0.83137 0.82012 0.72803 0.96109 0.97801 1.21375 0.21177 0.19173 0.55966 1.17435 0.81409 0.76503 0.26652 0.82291 0.93586 0.82381 -0.11389 -0.28592 0.18978 1.17444 0.81392 0.73815 0.72892 0.93359 0.73392 0.87703 0.11492 -0.05737 0.27214 1.17435 0.81409 0.75405 0.54445 0.94022 0.91649 0.76754 0.05794 0.09994 0.23251 1.17435 0.81408 0.75211 0.51284 0.91176 0.92793 0.78965 0.05683 0.06256 0.21623 1.17438 0.81409 0.75325 0.53231 0.90756 0.94211 0.76780 -0.02558 0.11461 0.23076 1.17447 0.81403 0.74775 0.64577 0.76131 0.93560 0.84465 -0.04488 -0.02471 0.25479 1.17451 0.81445 0.79452 0.12302 0.84541 0.86226 0.77820 0.12893 0.05577 0.15147 0.50097 0.17902 0.50692 0.21314 0.51044 0.23122 0.48968 0.21196 0.48619 0.16295 0.49255 0.19439</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">Cl Cl O N N C C C C C C C H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">-0.067285 -0.051597 -0.288632 -0.467728 -0.654607 0.607440 -0.329657 -0.301568 -0.218327 -0.211302 -0.108774 0.271460 0.320016 0.279944 0.258343 0.298361 0.350861 0.313052</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.28447884e+00 1.14597038e+00 -2.02708550e-04</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-3.2648 2.9128 -0.0005</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.3753</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-72.8967 -82.9095 -87.0159</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-10.0280 0.0021 -0.0010</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">8.0440 -1.9688 -6.0752 -10.0280 0.0021 -0.0010</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-199.6776 -43.2880 0.0194 -19.2895 31.6561 -0.0055 -26.9563 -14.5883 0.0065 0.0000</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2749.4001 -1114.6993 -90.8627 28.0098 -0.0109 23.4474 0.0835 -0.0494 0.0966 -698.0785 -574.0930 -212.3442 0.0205 -0.0037 32.4781</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1374.4766341</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.951E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.145E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">5.9805157,-1.4637452,-4.5167705,-7.4555502,0.0015907,-0.0007789</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C7H6Cl2N2O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.2844788 1.1459704 -0.0002027</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="0.15905873"
                        y3="2.91807459"
                        z3="-0.00054523">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000117686 0.000058203 -0.000000098</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000380864 0.000045418 0.000000003</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000064154 0.000728636 0.000006505</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000065934 0.000239014 0.000004170</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000164864 0.000106003 0.000003894</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000025492 0.000161461 0.000000657</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000115302 -0.000390630 0.000000499</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000060266 -0.000089131 -0.000000270</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000316958 0.000526993 -0.000000368</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000063499 -0.000043463 -0.000000121</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000202487 -0.000197695 -0.000000006</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000209522 -0.000954457 -0.000016950</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000005413 0.000002498 0.000000135</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000019883 -0.000115194 0.000000019</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000000321 0.000033839 0.000000038</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000136848 -0.000092355 0.000000749</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000080344 0.000052833 0.000000679</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000064163 -0.000071972 0.000000463</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="4.26750765"
                        y3="-0.8313188"
                        z3="0.00018573"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.69601452"
                        y3="-1.62107264"
                        z3="0.0001296"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.65245121"
                        y3="0.50511157"
                        z3="-0.00017439"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-3.98543277"
                        y3="0.3153152"
                        z3="-0.00019944"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.29084214"
                        y3="0.1379237"
                        z3="-0.00008275"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.69902637"
                        y3="1.16061416"
                        z3="-0.0002351"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.16812862"
                        y3="-1.20973847"
                        z3="0.00015469"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.07671686"
                        y3="0.89389167"
                        z3="-0.00015635"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.5466103"
                        y3="-1.50316216"
                        z3="0.00023629"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.48442733"
                        y3="-0.45390798"
                        z3="0.00008141"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.76599719"
                        y3="-0.3565968"
                        z3="-0.00001615"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.57708116"
                        y3="-2.00768308"
                        z3="0.00026528"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.8034516"
                        y3="1.70966868"
                        z3="-0.00027704"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.88157227"
                        y3="-2.54404324"
                        z3="0.0004164"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.81999347"
                        y3="1.51567754"
                        z3="-0.00037875"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-4.82147295"
                        y3="-0.26356844"
                        z3="-0.00018007"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.08541431"
                        y3="1.3283145"
                        z3="-0.00032314"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">198.99369999999993</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C7H6Cl2N2O/c8-4-1-2-6(5(9)3-4)11-7(10)12/h1-3,11H,10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,8,9,11,7,6,12,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.1/rA:18ClClO1NNC3C3C3C3C3C3C3HHHHHH/rB:;;;;s4;s1s6;s6;s7;s8;s2s9s10;s3s4s5;s8;s9;s10;s4;s5;s5;/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-KIMIK2026</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000224487</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">2-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">48</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C7H6Cl2N2O)]</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="0.15906"
                        y3="2.91808"
                        z3="-0.00055"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="4.26751"
                        y3="-0.83132"
                        z3="0.00019"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.69602"
                        y3="-1.62107"
                        z3="0.00013"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.65245"
                        y3="0.50511"
                        z3="-0.00017"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-3.98543"
                        y3="0.31532"
                        z3="-0.0002"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.29084"
                        y3="0.13792"
                        z3="-0.00008"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.69903"
                        y3="1.16061"
                        z3="-0.00024"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.16813"
                        y3="-1.20974"
                        z3="0.00016"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.07672"
                        y3="0.89389"
                        z3="-0.00016"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.54661"
                        y3="-1.50316"
                        z3="0.00024"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.48443"
                        y3="-0.45391"
                        z3="0.00008"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.7660"
                        y3="-0.3566"
                        z3="-0.00002"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.57708"
                        y3="-2.00768"
                        z3="0.00027"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.80345"
                        y3="1.70967"
                        z3="-0.00028"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.88157"
                        y3="-2.54404"
                        z3="0.00042"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.81999"
                        y3="1.51568"
                        z3="-0.00038"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-4.82147"
                        y3="-0.26357"
                        z3="-0.00018"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.08541"
                        y3="1.32831"
                        z3="-0.00032"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
               </bondArray>
               <formula concise="C7H6Cl2N2O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">198.99369999999993</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/C7H6Cl2N2O/c8-4-1-2-6(5(9)3-4)11-7(10)12/h1-3,11H,10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,8,9,11,7,6,12,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.1/rA:18ClClO1NNC3C3C3C3C3C3C3HHHHHH/rB:;;;;s4;s1s6;s6;s7;s8;s2s9s10;s3s4s5;s8;s9;s10;s4;s5;s5;/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-24005.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=000224487-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000224487</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="18">35 35 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="18">34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="18">3 3 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="18">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">0.000939 0.000221 0.004179 0.000917</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO YES NO YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.266981e-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">817.0085927942</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">148</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">336</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">148</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">52</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">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</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="0.159059"
                                 y3="2.918075"
                                 z3="-0.000545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="4.267508"
                                 y3="-0.831319"
                                 z3="0.000186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.696015"
                                 y3="-1.621073"
                                 z3="0.00013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.652451"
                                 y3="0.505112"
                                 z3="-0.000174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-3.985433"
                                 y3="0.315315"
                                 z3="-0.000199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.290842"
                                 y3="0.137924"
                                 z3="-0.000083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.699026"
                                 y3="1.160614"
                                 z3="-0.000235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.168129"
                                 y3="-1.209738"
                                 z3="0.000155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.076717"
                                 y3="0.893892"
                                 z3="-0.000156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.54661"
                                 y3="-1.503162"
                                 z3="0.000236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.484427"
                                 y3="-0.453908"
                                 z3="0.000081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.765997"
                                 y3="-0.356597"
                                 z3="-0.000016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.577081"
                                 y3="-2.007683"
                                 z3="0.000265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.803452"
                                 y3="1.709669"
                                 z3="-0.000277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.881572"
                                 y3="-2.544043"
                                 z3="0.000416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.819993"
                                 y3="1.515678"
                                 z3="-0.000379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.821473"
                                 y3="-0.263568"
                                 z3="-0.00018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.085414"
                                 y3="1.328314"
                                 z3="-0.000323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                        </bondArray>
                        <formula concise="C7H6Cl2N2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">198.99369999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H6Cl2N2O/c8-4-1-2-6(5(9)3-4)11-7(10)12/h1-3,11H,10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,8,9,11,7,6,12,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.1/rA:18ClClO1NNC3C3C3C3C3C3C3HHHHHH/rB:;;;;s4;s1s6;s6;s7;s8;s2s9s10;s3s4s5;s8;s9;s10;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="171">0.000000 5.562132 0.000000 5.362398 7.008164 0.000000 3.017277 6.068934 2.368478 0.000000 4.893994 8.332215 2.326413 2.340690 0.000000 2.816319 4.660256 2.979753 1.410250 3.698847 0.000000 1.838541 4.086791 4.389087 2.441132 4.760114 1.423283 0.000000 4.127823 4.116808 2.893530 2.501044 4.424688 1.423674 2.429078 0.000000 2.788320 2.788533 5.394814 3.749379 6.089697 2.485322 1.403272 2.840417 0.000000 4.633857 2.802616 4.244263 3.777189 5.823260 2.463614 2.795371 1.409364 2.454971 0.000000 4.096048 1.822585 5.310297 4.246584 6.515427 2.837672 2.407143 2.436497 1.408117 1.407279 0.000000 4.390835 7.049507 1.266411 1.408022 1.392297 2.524073 3.782633 3.055642 5.001560 4.462420 5.251326 0.000000 4.980461 4.985366 2.153915 2.733232 4.124704 2.164616 3.415634 1.091812 3.932147 2.182797 3.433227 2.741795 0.000000 2.907415 2.932589 6.429462 4.615845 6.930598 3.470596 2.174872 3.932921 1.092536 3.449918 2.186971 5.940389 5.024610 0.000000 5.727284 2.937025 4.669708 4.667619 6.526690 3.451424 3.888817 2.171694 3.443469 1.093450 2.175339 5.136615 2.516477 4.352462 0.000000 2.425565 6.524267 3.256781 1.024360 2.475884 2.058278 2.543920 3.373503 3.946006 4.521881 4.733635 2.097698 3.736162 4.627513 5.493898 0.000000 5.910038 9.106696 2.521982 3.260915 1.016892 4.548386 5.701246 5.078520 6.994622 6.487609 7.308379 2.057580 4.588769 7.876112 7.080352 3.489212 0.000000 4.532427 8.627591 3.260263 2.568457 1.017921 3.976909 4.787378 4.953215 6.177425 6.303725 6.807285 2.140044 4.841206 6.899413 7.113373 2.273156 1.753816 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C7H6Cl2N2O</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="-0.408505"
                                 y3="2.698602"
                                 z3="-0.000466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="4.050075"
                                 y3="-0.62681"
                                 z3="0.000265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.801442"
                                 y3="-2.100269"
                                 z3="0.000209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.972912"
                                 y3="0.118565"
                                 z3="-0.000095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-4.275754"
                                 y3="-0.300658"
                                 z3="-0.00012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.581701"
                                 y3="-0.112386"
                                 z3="-0.000004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.302351"
                                 y3="1.003044"
                                 z3="-0.000156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.008092"
                                 y3="-1.408145"
                                 z3="0.000234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.699646"
                                 y3="0.873656"
                                 z3="-0.000077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.408809"
                                 y3="-1.564026"
                                 z3="0.000315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.238443"
                                 y3="-0.427301"
                                 z3="0.00016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.995933"
                                 y3="-0.848882"
                                 z3="0.000063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.654689"
                                 y3="-2.275771"
                                 z3="0.000344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.342281"
                                 y3="1.757203"
                                 z3="-0.000198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.844909"
                                 y3="-2.566748"
                                 z3="0.000495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.239417"
                                 y3="1.10765"
                                 z3="-0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-5.050551"
                                 y3="-0.959261"
                                 z3="-0.000101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.475268"
                                 y3="0.697519"
                                 z3="-0.000244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                        </bondArray>
                        <formula concise="C7H6Cl2N2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">198.99369999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H6Cl2N2O/c8-4-1-2-6(5(9)3-4)11-7(10)12/h1-3,11H,10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,8,9,11,7,6,12,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.1/rA:18ClClO1NNC3C3C3C3C3C3C3HHHHHH/rB:;;;;s4;s1s6;s6;s7;s8;s2s9s10;s3s4s5;s8;s9;s10;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1400204 0.3867791 0.2887976</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= 4278 NPrTT= 21178 LenC2= 3809 LenP2D= 12786.</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= 148 RedAO= T EigKep= 5.46D-04 NBF= 148</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148</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= 141 141 141 141 141 MxSgAt= 18 MxSgA2= 18.</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">-1374.20583766725</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1373.45802006056</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.747817606692</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1374.09270655179</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.634686491229</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1374.44482240627</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.352115854477</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1374.46410794053</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.019285534259</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1374.47243875126</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008330810732</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1374.47562689905</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003188147788</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1374.47629776026</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000670861213</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1374.47641554058</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000117780323</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1374.47642502181</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009481225</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1374.47642726743</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002245620</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1374.47658137644</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000154109015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1374.47658129233</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000084112</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1374.47658139986</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000107529</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1374.47658163631</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000236454</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1374.47658164741</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011097</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1374.47658164771</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000297</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1374.47658164776</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000054</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1374.47658164781</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000050</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1374.47658164778</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000031</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">-1374.47658165</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.369753246499e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.880391745388e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.319153324447e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=62532065.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       86314 IEndB=       86314 NGot=   939524096 MDV=   878645932</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   878645932 LenY=   878623587</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  11026 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    18.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     19 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=111111111111111111</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= 939523764 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=62451364.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">54 vectors produced by pass 0 Test12= 8.76D-15 1.75D-09 XBig12= 3.65D+02 1.44D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 54 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">54 vectors produced by pass 1 Test12= 8.76D-15 1.75D-09 XBig12= 7.01D+01 2.49D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">54 vectors produced by pass 2 Test12= 8.76D-15 1.75D-09 XBig12= 6.50D-01 1.46D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">54 vectors produced by pass 3 Test12= 8.76D-15 1.75D-09 XBig12= 1.17D-03 4.77D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">47 vectors produced by pass 4 Test12= 8.76D-15 1.75D-09 XBig12= 2.97D-07 7.15D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">10 vectors produced by pass 5 Test12= 8.76D-15 1.75D-09 XBig12= 3.65D-11 6.19D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 8.76D-15 1.75D-09 XBig12= 6.57D-15 1.07D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 6.34D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 275 with 57 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 114.81 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">180.280 -7.539 121.610 0.007 -0.013 42.540</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">313.836 -19.953 256.985 0.014 -0.032 59.703</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">PT590.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Dec  2 09:14:09 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="52">-100.72968 -100.70812 -18.74475 -14.05682 -14.03573 -10.05000 -9.98602 -9.98348 -9.97540 -9.93919 -9.92908 -9.92255 -9.20861 -9.18708 -7.03407 -7.02092 -7.02034 -7.01295 -6.99900 -6.99876 -0.97579 -0.88799 -0.84518 -0.82126 -0.79932 -0.75919 -0.69539 -0.68277 -0.60629 -0.57588 -0.54759 -0.52461 -0.51523 -0.47563 -0.44137 -0.43474 -0.41432 -0.41063 -0.40279 -0.37220 -0.36948 -0.35672 -0.34045 -0.32634 -0.30555 -0.29905 -0.27423 -0.26735 -0.24382 -0.24093 -0.22759 -0.20500</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="96">-0.06059 -0.05682 -0.05122 -0.00595 0.00116 0.02565 0.07925 0.08579 0.09350 0.11891 0.12823 0.14841 0.15504 0.16618 0.19263 0.20809 0.24241 0.24590 0.25941 0.27616 0.27857 0.28338 0.31571 0.32116 0.32752 0.33857 0.34542 0.35069 0.35538 0.38055 0.38479 0.39973 0.40226 0.40762 0.42797 0.43264 0.44671 0.47542 0.48452 0.50007 0.50763 0.53269 0.55227 0.55804 0.59131 0.59779 0.61058 0.63849 0.67145 0.67999 0.69244 0.72085 0.73432 0.76699 0.77282 0.78689 0.80034 0.83749 0.85229 0.89207 0.90430 0.92102 0.94999 0.98836 1.00410 1.01937 1.06420 1.09761 1.12719 1.17426 1.24269 1.29693 1.30665 1.38347 1.45760 1.68451 5.85100 5.87167 5.88566 5.89712 5.90408 5.91495 8.76782 8.84595 22.23061 22.37241 22.50227 22.55903 22.62064 22.66842 22.75523 31.42620 31.48484 41.53422 217.66259 217.75671</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="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="18">Cl Cl O N N C C C C C C C H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="18">-0.067291 -0.051567 -0.288717 -0.467893 -0.654653 0.607845 -0.329659 -0.301735 -0.218343 -0.211251 -0.108898 0.271640 0.319972 0.279949 0.258312 0.298382 0.350864 0.313044</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="12">1 2 3 4 5 6 7 8 9 10 11 12</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="12">Cl Cl O N N C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="12">-0.067291 -0.051567 -0.288717 -0.169511 0.009256 0.607845 -0.329659 0.018237 0.061606 0.047060 -0.108898 0.271640</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.39129145e+00 1.01353023e+00 -2.04339137e-04</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.80280271e+02 -7.53916254e+00 1.21610435e+02 6.84999331e-03 -1.31367807e-02 4.25403963e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-4.5589 -3.2670 -0.0034 -0.0021 0.0020 3.6330 52.5179 62.4287 130.5384</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="48">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="48">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="48">52.5017 62.4083 130.5381 140.1486 166.4680 180.6257 258.1044 301.1404 311.2895 355.7971 365.9570 434.8278 436.9229 464.0951 510.3109 546.6021 595.4780 642.9324 660.1645 703.6570 716.8193 732.0629 831.2372 839.4043 855.1862 972.9735 974.9878 1021.0815 1048.3805 1080.8710 1142.6234 1237.5748 1295.1308 1307.9544 1367.2400 1396.2192 1456.4638 1510.8092 1571.7880 1600.9229 1621.0969 1661.9165 3168.8314 3182.4192 3188.6530 3490.8949 3541.9084 3697.0332</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="48">4.7049 7.4697 8.0143 5.0202 6.0947 18.6812 11.5144 7.1298 1.6733 2.4561 9.5801 6.8162 3.4339 4.6588 1.1489 3.6495 4.8088 1.2051 6.7236 4.8527 7.8118 8.5058 5.1569 1.3727 1.3785 4.5893 1.3118 3.6639 1.9785 2.1976 1.3450 1.4198 2.4794 2.2970 4.4702 5.6633 2.6960 2.9261 5.1791 2.7567 1.7505 3.6230 1.0903 1.0935 1.0961 1.0758 1.0462 1.1041</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="48">0.0076 0.0171 0.0805 0.0581 0.0995 0.3591 0.4519 0.3810 0.0955 0.1832 0.7559 0.7593 0.3862 0.5912 0.1763 0.6424 1.0046 0.2935 1.7265 1.4156 2.3649 2.6857 2.0994 0.5699 0.5940 2.5598 0.7347 2.2507 1.2812 1.5127 1.0346 1.2812 2.4503 2.3153 4.9234 6.5047 3.3695 3.9352 7.5386 4.1628 2.7104 5.8957 6.4503 6.5252 6.5663 7.7245 7.7327 8.8909</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="48">14.4892 5.0663 7.2626 0.7217 0.1694 1.4528 2.0190 5.7256 13.5013 19.7209 4.2433 2.8519 23.6590 30.2934 273.2304 12.2898 1.9826 80.2128 8.0678 0.3053 46.5324 58.3290 14.9764 51.3481 27.8495 1.5268 5.2704 33.3968 22.0708 16.4445 1.0290 7.6553 0.9845 159.0405 295.4094 5.6208 54.1251 814.6000 64.2544 82.7639 2.0315 266.8458 3.6890 1.8794 12.3011 40.3646 71.2609 46.7472</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="18">17 17 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="2592">0.00 0.00 -0.07 0.00 0.00 0.11 0.00 0.00 -0.26 0.00 0.00 -0.02 0.00 0.00 0.38 0.00 0.00 -0.07 0.00 0.00 -0.05 0.00 0.00 -0.09 0.00 0.00 -0.01 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.14 0.00 0.00 0.01 0.00 0.00 -0.06 0.00 0.00 0.02 0.00 0.00 0.35 0.00 0.00 0.78 0.00 0.00 0.06 0.00 0.00 0.15 0.00 0.00 0.37 0.00 0.00 -0.24 0.00 0.00 0.06 0.00 0.00 -0.22 0.00 0.00 -0.07 0.00 0.00 -0.34 0.00 0.00 0.01 0.00 0.00 -0.25 0.00 0.00 -0.06 0.00 0.00 0.08 0.00 0.00 -0.43 0.00 0.00 0.15 0.00 0.00 -0.32 0.00 0.00 -0.30 0.00 0.00 0.30 0.00 0.00 -0.21 -0.09 -0.18 0.00 0.09 0.18 0.00 -0.29 0.07 0.00 0.06 -0.07 0.00 0.02 0.35 0.00 0.04 -0.15 0.00 0.01 -0.13 0.00 0.08 -0.13 0.00 0.01 -0.06 0.00 0.11 -0.07 0.00 0.06 -0.03 0.00 -0.08 0.09 0.00 0.11 -0.16 0.00 -0.03 -0.03 0.00 0.15 -0.05 0.00 0.17 -0.04 0.00 -0.12 0.52 0.00 0.23 0.39 0.00 0.00 0.00 -0.07 0.00 0.00 0.11 0.00 0.00 -0.02 0.00 0.00 0.39 0.00 0.00 -0.10 0.00 0.00 0.10 0.00 0.00 0.00 0.00 0.00 -0.11 0.00 0.00 -0.08 0.00 0.00 -0.25 0.00 0.00 -0.14 0.00 0.00 0.08 0.00 0.00 -0.11 0.00 0.00 -0.08 0.00 0.00 -0.37 0.00 0.00 0.63 0.00 0.00 -0.23 0.00 0.00 -0.31 0.00 0.00 0.17 0.00 0.00 0.10 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.07 0.00 0.00 -0.27 0.00 0.00 0.13 0.00 0.00 -0.45 0.00 0.00 0.13 0.00 0.00 -0.19 0.00 0.00 -0.01 0.00 0.00 0.32 0.00 0.00 -0.60 0.00 0.00 0.39 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.52 0.09 0.00 -0.05 0.37 0.00 -0.15 -0.10 0.00 -0.14 -0.08 0.00 -0.18 -0.14 0.00 -0.12 -0.07 0.00 -0.06 -0.11 0.00 -0.11 -0.09 0.00 -0.10 -0.19 0.00 -0.09 -0.15 0.00 -0.08 -0.15 0.00 -0.16 -0.10 0.00 -0.12 -0.08 0.00 -0.08 -0.20 0.00 -0.14 -0.17 0.00 -0.15 -0.07 0.00 -0.14 -0.19 0.00 -0.23 -0.16 0.00 -0.05 -0.19 0.00 -0.15 0.16 0.00 0.46 0.26 0.00 0.07 0.24 0.00 0.10 -0.01 0.00 0.00 -0.02 0.00 0.03 -0.09 0.00 -0.13 -0.08 0.00 -0.02 -0.16 0.00 -0.14 -0.18 0.00 -0.13 -0.19 0.00 0.17 0.21 0.00 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</module>
