<?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-KIMIK2064</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000149161</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">31-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-3.2093"
                        y3="1.6129"
                        z3="-0.0010"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-3.2094"
                        y3="-1.6127"
                        z3="-0.0011"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.4761"
                        y3="2.6754"
                        z3="0.0016"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.4762"
                        y3="-2.6756"
                        z3="0.0018"/>
                  <atom elementType="N"
                        id="a5"
                        x3="3.1697"
                        y3="0.6803"
                        z3="-0.0007"/>
                  <atom elementType="N"
                        id="a6"
                        x3="3.1698"
                        y3="-0.6802"
                        z3="-0.0008"/>
                  <atom elementType="C" id="a7" x3="0.7707" y3="0.6913" z3="0.0002"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.7707"
                        y3="-0.6913"
                        z3="0.0001"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.4901"
                        y3="1.4501"
                        z3="0.0004"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.4902"
                        y3="-1.4502"
                        z3="0.0005"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.7571"
                        y3="0.6700"
                        z3="-0.0003"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.7572"
                        y3="-0.6699"
                        z3="-0.0002"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.9924"
                        y3="1.3414"
                        z3="-0.0001"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.9924"
                        y3="-1.3414"
                        z3="-0.0004"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.0798"
                        y3="2.4220"
                        z3="-0.0002"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.0799"
                        y3="-2.4220"
                        z3="-0.0005"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
               </bondArray>
               <formula concise="C 8 H 2 Cl 2 N 2 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">227.0037999999999</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/C8H2Cl2N2O2/c9-5-6(10)8(14)4-2-12-11-1-3(4)7(5)13/h1-2H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,7,8,11,12,9,10,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.2,12.2,13.1,14.1/rA:16ClClO1O1N2N2C3C3C3C3C3C3C3C3HH/rB:;;;;s5;;s7;s3s7;s4s8;s1s9;s2s10s11;s5s7;s6s8;s13;s14;/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-21459.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=000149161.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000149161</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="16">35 35 16 16 14 14 12 12 12 12 12 12 12 12 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="16">34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="16">3 3 0 0 2 2 0 0 0 0 0 0 0 0 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="16">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="17">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="17">1 2 3 4 5 5 6 7 7 7 8 8 9 10 11 13 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="17">11 12 9 10 6 13 14 8 9 13 10 14 11 12 12 15 16</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="17">1.7315 1.7314 1.2254 1.2255 1.3605 1.3502 1.3504 1.3826 1.4715 1.3839 1.4717 1.3839 1.4879 1.488 1.3399 1.0841 1.0841</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="17">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="26">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">6 5 8 8 9 7 7 10 3 3 7 4 4 8 1 1 9 2 2 10 5 5 7 6 6 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="26">13 14 9 13 13 10 14 14 7 11 11 8 12 12 9 12 12 10 11 11 7 15 15 8 16 16</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="26">119.3201 119.3133 121.0412 118.0187 120.9401 121.0425 118.0187 120.9388 120.3866 122.2755 117.3379 120.388 122.282 117.33 115.3838 122.991 121.6251 115.3801 122.9968 121.6232 122.6654 114.6918 122.6427 122.6638 114.6882 122.648</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="37">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">13 6 6 5 5 9 9 13 13 8 8 13 13 8 8 9 9 7 7 14 14 7 7 10 10 3 3 7 7 4 4 8 8 1 1 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="37">6 13 13 14 14 8 8 8 8 9 9 9 9 13 13 13 13 10 10 10 10 14 14 14 14 11 11 11 11 12 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="37">14 7 15 8 16 10 14 10 14 3 11 3 11 5 15 5 15 4 12 4 12 6 16 6 16 1 12 1 12 2 11 2 11 2 10 2 10</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="37">0.005 -0.011 -179.9919 0.0007 -179.9993 -0.0141 179.9854 179.9956 -0.005 179.9397 -0.0342 -0.0703 179.9558 0.011 179.9904 -179.9794 0.0 -179.9245 0.0526 0.0761 -179.9468 -0.0006 179.9993 179.9989 -0.0012 0.0622 -179.929 -179.9644 0.0443 -0.075 179.9336 179.9484 -0.043 0.0134 -179.9958 -179.996 -0.0053</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">90</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">100</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">16</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">16</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">16</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= 4656 NPrTT= 23734 LenC2= 4149 LenP2D= 14203.</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= 160 RedAO= T EigKep= 1.62D-04 NBF= 160</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160</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 3 out of a maximum of 90</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="42">0.01028 0.01032 0.01034 0.01670 0.01702 0.01929 0.01953 0.02043 0.02168 0.02259 0.02316 0.02317 0.02318 0.15535 0.16000 0.21562 0.23664 0.23805 0.25000 0.25000 0.25000 0.25000 0.25000 0.25060 0.25859 0.27000 0.32358 0.32693 0.34060 0.34991 0.35469 0.35500 0.36468 0.44582 0.45264 0.48454 0.50521 0.53102 0.56191 0.58069 0.88358 0.93017</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="5">RFO step: Lambda=-3.65878775D-05 EMin= 1.02766820D-02</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00175792 0.00000138 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000128 0.00000046 0.00000046</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="80">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="80">3.36997 3.36995 2.38235 2.38235 2.61039 2.59382 2.59385 2.66802 2.83235 2.67889 2.83236 2.67888 2.84228 2.84229 2.60249 2.06675 2.06674 2.07967 2.07966 2.12280 2.04987 2.11051 2.12280 2.04988 2.11050 2.12664 2.13039 2.02616 2.12663 2.13038 2.02617 2.01808 2.13087 2.13424 2.01808 2.13089 2.13421 2.15365 2.01738 2.11216 2.15364 2.01736 2.11218 -0.00005 0.00006 3.14156 0.00001 -3.14156 -0.00006 3.14153 3.14159 -0.00001 3.14094 -0.00023 -0.00071 3.14131 -0.00003 -3.14152 -3.14157 0.00012 -3.14088 0.00034 0.00072 -3.14125 0.00002 3.14159 -3.14158 -0.00001 0.00059 -3.14093 -3.14143 0.00024 -0.00055 3.14088 3.14141 -0.00034 -0.00004 -3.14147 3.14147 0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="80">0.00127 0.00127 0.00097 0.00097 0.00150 -0.00098 -0.00099 -0.00050 -0.00071 -0.00015 -0.00071 -0.00014 -0.00170 -0.00170 -0.00028 -0.00006 -0.00006 -0.00020 -0.00020 0.00001 0.00006 -0.00007 0.00001 0.00006 -0.00007 0.00006 0.00014 -0.00020 0.00006 0.00014 -0.00020 -0.00030 0.00012 0.00019 -0.00030 0.00011 0.00019 0.00013 0.00007 -0.00020 0.00014 0.00007 -0.00021 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="80">0.00462 0.00462 0.00192 0.00192 0.00183 0.00072 0.00071 -0.00010 -0.00075 0.00076 -0.00076 0.00076 -0.00117 -0.00117 -0.00013 0.00038 0.00038 -0.00074 -0.00073 0.00053 -0.00029 -0.00024 0.00053 -0.00029 -0.00024 0.00003 0.00113 -0.00117 0.00003 0.00113 -0.00116 0.00156 -0.00219 0.00063 0.00157 -0.00221 0.00064 0.00102 0.00099 -0.00201 0.00102 0.00100 -0.00202 -0.00001 0.00003 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00014 0.00001 0.00015 -0.00003 0.00002 -0.00003 0.00001 -0.00005 -0.00016 -0.00004 -0.00016 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00014 -0.00016 0.00006 0.00003 0.00017 0.00015 -0.00003 0.00000 0.00000 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="80">0.00208 0.00209 0.00027 0.00027 0.00242 -0.00236 -0.00237 -0.00085 -0.00145 -0.00052 -0.00146 -0.00051 -0.00500 -0.00500 0.00001 -0.00034 -0.00034 -0.00017 -0.00017 -0.00014 0.00015 0.00000 -0.00014 0.00014 0.00000 0.00049 -0.00015 -0.00033 0.00049 -0.00015 -0.00034 -0.00257 0.00210 0.00047 -0.00258 0.00210 0.00048 0.00002 0.00014 -0.00016 0.00003 0.00014 -0.00017 0.00006 -0.00011 0.00003 0.00001 -0.00002 0.00006 0.00009 -0.00004 -0.00001 0.00133 -0.00091 0.00143 -0.00081 0.00008 -0.00007 -0.00002 -0.00016 -0.00122 0.00078 -0.00125 0.00075 -0.00004 -0.00001 0.00000 0.00003 -0.00136 -0.00131 0.00088 0.00094 0.00112 0.00124 -0.00088 -0.00076 0.00008 -0.00004 0.00002 -0.00010</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="80">0.00670 0.00671 0.00219 0.00219 0.00425 -0.00163 -0.00166 -0.00095 -0.00221 0.00025 -0.00222 0.00026 -0.00617 -0.00617 -0.00012 0.00004 0.00004 -0.00090 -0.00089 0.00039 -0.00014 -0.00025 0.00039 -0.00015 -0.00024 0.00052 0.00098 -0.00150 0.00052 0.00098 -0.00150 -0.00101 -0.00009 0.00110 -0.00101 -0.00011 0.00112 0.00104 0.00113 -0.00217 0.00105 0.00114 -0.00219 0.00005 -0.00008 0.00002 0.00000 -0.00002 0.00008 0.00010 -0.00003 0.00000 0.00134 -0.00076 0.00144 -0.00066 0.00005 -0.00005 -0.00005 -0.00015 -0.00127 0.00062 -0.00130 0.00059 -0.00003 0.00000 0.00000 0.00002 -0.00137 -0.00133 0.00074 0.00077 0.00118 0.00128 -0.00071 -0.00062 0.00005 -0.00005 0.00002 -0.00008</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="80">3.37667 3.37666 2.38454 2.38454 2.61465 2.59219 2.59219 2.66706 2.83015 2.67914 2.83015 2.67914 2.83611 2.83611 2.60237 2.06678 2.06678 2.07877 2.07876 2.12319 2.04973 2.11027 2.12319 2.04973 2.11026 2.12716 2.13136 2.02466 2.12716 2.13136 2.02466 2.01707 2.13077 2.13534 2.01708 2.13078 2.13533 2.15469 2.01851 2.10999 2.15469 2.01850 2.10999 0.00000 -0.00002 3.14158 0.00001 -3.14158 0.00002 -3.14156 3.14156 -0.00001 -3.14091 -0.00099 0.00074 3.14065 0.00002 -3.14158 3.14157 -0.00003 3.14103 0.00095 -0.00058 -3.14066 0.00000 3.14159 -3.14158 0.00002 -0.00078 3.14092 -3.14069 0.00101 0.00063 -3.14103 3.14070 -0.00095 0.00001 -3.14151 3.14149 -0.00003</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">0.001701 0.000463 0.007598 0.001758</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.941480e-05</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="17">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="17">1 2 3 4 5 5 6 7 7 7 8 8 9 10 11 13 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="17">11 12 9 10 6 13 14 8 9 13 10 14 11 12 12 15 16</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="17">1.7833 1.7833 1.2607 1.2607 1.3814 1.3726 1.3726 1.4119 1.4988 1.4176 1.4988 1.4176 1.5041 1.5041 1.3772 1.0937 1.0937</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="17">-DE/DX =    0.0013|-DE/DX =    0.0013|-DE/DX =    0.001|-DE/DX =    0.001|-DE/DX =    0.0015|-DE/DX =   -0.001|-DE/DX =   -0.001|-DE/DX =   -0.0005|-DE/DX =   -0.0007|-DE/DX =   -0.0001|-DE/DX =   -0.0007|-DE/DX =   -0.0001|-DE/DX =   -0.0017|-DE/DX =   -0.0017|-DE/DX =   -0.0003|-DE/DX =   -0.0001|-DE/DX =   -0.0001</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="26">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">6 5 8 8 9 7 7 10 3 3 7 4 4 8 1 1 9 2 2 10 5 5 7 6 6 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="26">13 14 9 13 13 10 14 14 7 11 11 8 12 12 9 12 12 10 11 11 7 15 15 8 16 16</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="26">119.1561 119.1556 121.6274 117.4491 120.9235 121.6273 117.4497 120.923 121.8475 122.0621 116.0904 121.8472 122.062 116.0908 115.6276 122.0897 122.2827 115.6277 122.0909 122.2814 123.3949 115.5874 121.0177 123.3945 115.5865 121.019</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =   -0.0003|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =   -0.0003|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0002|-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="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">13 6 6 5 5 9 9 13 13 8 8 13 13 8 8 9 9 7 7 14 14 7 7 10 10 3 3 7 7 4 4 8 8 1 1 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="36">6 13 13 14 14 8 8 8 8 9 9 9 9 13 13 13 13 10 10 10 10 14 14 14 14 11 11 11 11 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="36">14 7 15 8 16 10 14 10 14 3 11 3 11 5 15 5 15 4 12 4 12 6 16 6 16 1 12 1 12 2 11 2 11 2 10 2</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="36">-0.0029 0.0036 179.9982 0.0005 -179.9982 -0.0034 -180.0037 179.9996 -0.0007 -180.0374 -0.0132 -0.0405 179.9837 -0.0017 -179.9961 180.0013 0.0069 180.0409 0.0194 0.0412 -179.9803 0.0013 180.0 -179.999 -0.0003 0.0338 180.0378 -179.9905 0.0136 -0.0317 -180.0408 179.9898 -0.0192 -0.0024 -179.9928 179.9932</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-3.2093"
                                 y3="1.6129"
                                 z3="-0.0010">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-3.2094"
                                 y3="-1.6127"
                                 z3="-0.0011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.4761"
                                 y3="2.6754"
                                 z3="0.0016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.4762"
                                 y3="-2.6756"
                                 z3="0.0018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="3.1697"
                                 y3="0.6803"
                                 z3="-0.0007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="3.1698"
                                 y3="-0.6802"
                                 z3="-0.0008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a7" x3="0.7707" y3="0.6913" z3="0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.7707"
                                 y3="-0.6913"
                                 z3="0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.4901"
                                 y3="1.4501"
                                 z3="0.0004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.4902"
                                 y3="-1.4502"
                                 z3="0.0005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.7571"
                                 y3="0.6700"
                                 z3="-0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.7572"
                                 y3="-0.6699"
                                 z3="-0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.9924"
                                 y3="1.3414"
                                 z3="-0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.9924"
                                 y3="-1.3414"
                                 z3="-0.0004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.0798"
                                 y3="2.4220"
                                 z3="-0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.0799"
                                 y3="-2.4220"
                                 z3="-0.0005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 2 Cl 2 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">227.0037999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H2Cl2N2O2/c9-5-6(10)8(14)4-2-12-11-1-3(4)7(5)13/h1-2H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,7,8,11,12,9,10,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.2,12.2,13.1,14.1/rA:16ClClO1O1N2N2C3C3C3C3C3C3C3C3HH/rB:;;;;s5;;s7;s3s7;s4s8;s1s9;s2s10s11;s5s7;s6s8;s13;s14;/rC:;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
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               <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">12  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  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>
                     </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="160">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="160">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  H  1S|2S|16  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="160">0.74385 1.22398 0.97508 1.00913 1.10188 0.91253 1.78841 1.79794 1.80124 0.22787 0.22691 0.22733 0.74803 0.87183 0.90500 0.61013 0.77781 0.91985 0.74385 1.22398 0.97508 1.00913 1.10188 0.91252 1.78841 1.79794 1.80124 0.22787 0.22691 0.22733 0.74804 0.87184 0.90500 0.61011 0.77779 0.91984 1.13252 0.85910 0.98242 0.85288 1.36423 1.08356 0.92723 0.41718 0.18176 0.32093 1.13252 0.85910 0.98243 0.85292 1.36420 1.08349 0.92724 0.41713 0.18180 0.32096 1.16007 0.82992 0.92001 0.79730 1.13875 0.90413 0.78478 0.23129 -0.01426 0.26514 1.16007 0.82992 0.92003 0.79740 1.13868 0.90408 0.78476 0.23131 -0.01425 0.26514 1.17426 0.81370 0.76226 0.40760 0.93589 0.94494 0.77449 -0.06888 -0.24406 0.21744 1.17426 0.81370 0.76225 0.40768 0.93585 0.94493 0.77447 -0.06882 -0.24420 0.21744 1.17446 0.81367 0.79105 0.29303 0.93146 0.88247 0.71996 0.04157 0.08995 0.15631 1.17446 0.81367 0.79104 0.29325 0.93139 0.88242 0.71990 0.04185 0.08992 0.15633 1.17439 0.81374 0.74528 0.68982 0.84222 0.92640 0.82456 0.04050 -0.01915 0.24230 1.17439 0.81374 0.74528 0.68981 0.84220 0.92642 0.82455 0.04060 -0.01919 0.24231 1.17436 0.81391 0.77138 0.53678 0.88707 0.99467 0.73240 0.14207 0.17861 0.18107 1.17436 0.81391 0.77137 0.53688 0.88705 0.99464 0.73236 0.14206 0.17862 0.18110 0.51077 0.17742 0.51076 0.17742</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.5580 -0.0001 -0.0028</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.5580</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-106.7262 -101.9083 -89.0381</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.0006 0.0085 0.0013</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-7.5020 -2.6841 10.1861 -0.0006 0.0085 0.0013</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">26.7228 -0.0023 0.0505 56.5846 -0.0051 0.0373 41.8033 -0.0009 -0.0353 -0.0013</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3144.8159 -1440.4456 -88.6753 0.0018 0.0149 -0.0016 0.0092 -0.1382 -0.0043 -665.9381 -487.8970 -230.9558 0.0027 -0.0087 0.0034</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="-3.283277"
                                 y3="1.636006"
                                 z3="-0.000327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-3.283294"
                                 y3="-1.635951"
                                 z3="-0.000329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.505682"
                                 y3="2.752586"
                                 z3="0.000803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.505718"
                                 y3="-2.75256"
                                 z3="0.000809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="3.232049"
                                 y3="0.690667"
                                 z3="-0.00027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="3.232043"
                                 y3="-0.690694"
                                 z3="-0.000343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.775354"
                                 y3="0.705932"
                                 z3="-0.000024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.775345"
                                 y3="-0.705921"
                                 z3="-0.000059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.500847"
                                 y3="1.491908"
                                 z3="0.000073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.500872"
                                 y3="-1.491882"
                                 z3="0.000076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.772436"
                                 y3="0.688607"
                                 z3="-0.000179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.772457"
                                 y3="-0.688571"
                                 z3="-0.000208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.033373"
                                 y3="1.359386"
                                 z3="-0.000151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.033342"
                                 y3="-1.3594"
                                 z3="-0.000234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.101454"
                                 y3="2.45094"
                                 z3="-0.000068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.101422"
                                 y3="-2.450952"
                                 z3="-0.000269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 2 Cl 2 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">227.0037999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H2Cl2N2O2/c9-5-6(10)8(14)4-2-12-11-1-3(4)7(5)13/h1-2H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,7,8,11,12,9,10,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.2,12.2,13.1,14.1/rA:16ClClO1O1N2N2C3C3C3C3C3C3C3C3HH/rB:;;;;s5;;s7;s3s7;s4s8;s1s9;s2s10s11;s5s7;s6s8;s13;s14;/rC:;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="136">0.000000 3.271957 0.000000 2.993624 5.193687 0.000000 5.193683 2.993618 5.505146 0.000000 6.583550 6.918298 4.268741 5.081999 0.000000 6.918303 6.583550 5.082004 4.268741 1.381360 0.000000 4.163835 4.685834 2.414508 3.688131 2.456742 2.825930 0.000000 4.685833 4.163833 3.688130 2.414509 2.825925 2.456745 1.411853 0.000000 2.786158 4.186349 1.260687 4.244471 3.817919 4.324144 1.498816 2.541480 0.000000 4.186342 2.786149 4.244471 1.260687 4.324144 3.817926 2.541484 1.498821 2.983791 0.000000 1.783312 2.772410 2.421710 3.666906 5.004486 5.191077 2.547850 2.904462 1.504072 2.524165 0.000000 2.772406 1.783300 3.666917 2.421710 5.191086 5.004500 2.904476 2.547861 2.524179 1.504073 1.377177 0.000000 5.323841 6.102376 2.896172 4.832710 1.372592 2.374792 1.417609 2.418290 2.537683 3.814726 3.864471 4.321860 0.000000 6.102367 5.323824 4.832709 2.896156 2.374800 1.372608 2.418291 1.417600 3.814718 2.537674 4.321838 3.864468 2.718787 0.000000 5.446048 6.760043 2.624528 5.820116 2.092082 3.338876 2.191710 3.424081 2.773393 4.724187 4.255919 4.986352 1.093675 3.810949 0.000000 6.760045 5.446044 5.820121 2.624528 3.338875 2.092084 3.424087 2.191715 4.724188 2.773400 4.986342 4.255928 3.810946 1.093673 4.901892 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8771872 0.4301642 0.2886252</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= 152 152 152 152 152 MxSgAt= 16 MxSgA2= 16.</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">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">16</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">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">16</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= 4656 NPrTT= 23734 LenC2= 4129 LenP2D= 14067.</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= 160 RedAO= T EigKep= 1.98D-04 NBF= 160</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160</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= 152 152 152 152 152 MxSgAt= 16 MxSgA2= 16.</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">-1484.95578119173</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1484.19613314244</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.759648049291</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1484.75402645958</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.557893317146</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1485.14617713413</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.392150674546</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1485.14914015725</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002963023121</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1485.15435091983</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005210762577</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1485.15451912424</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000168204409</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1485.15467026615</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000151141915</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1485.15468359788</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013331728</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1485.15468439886</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000800977</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1485.15480037886</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000115979999</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1485.15480066986</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000291004</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1485.15480050795</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000161911</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1485.15480069389</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000185942</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1485.15480069813</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004235</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1485.15480069819</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000060</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1485.15480069822</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000038</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1485.15480069825</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1485.15480069824</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000015</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">-1485.15480070</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.481210563128e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.561032866038e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.566610034562e+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=85137502.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       97302 IEndB=       97302 NGot=   402653184 MDV=   319602243</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   319602243 LenY=   319576202</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=  12880 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">-1.00639668e+00 -5.30291196e-05 -1.09384116e-03</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="16">17 17 8 8 7 7 6 6 6 6 6 6 6 6 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022739223 0.014456862 -0.000009639</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022764996 -0.014464365 -0.000002068</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003432344 0.055550452 0.000020698</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003441230 -0.055357546 0.000029113</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019595306 0.006305879 0.000006411</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019485815 -0.006352987 -0.000014287</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013173162 0.001982876 -0.000020576</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013216676 -0.002051842 -0.000019346</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001948163 -0.032201423 0.000034355</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001914105 0.032131545 0.000014756</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012673645 0.019603431 -0.000008934</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012740799 -0.019654101 -0.000027033</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011272825 0.016135683 -0.000023016</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011364450 -0.016091621 0.000008230</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002249840 0.006417119 0.000010302</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002253101 -0.006409963 0.000001035</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.055550452</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.016371924</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1485.16801708195</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1485.16818381768</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000166735731</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1485.16814695759</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000036860085</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1485.16820411794</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000057160349</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1485.16820761371</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003495767</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1485.16820819346</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000579753</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1485.16838477020</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000176576743</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1485.16838490284</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000132630</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1485.16838456380</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000339035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1485.16838507335</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000509551</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1485.16838507699</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003636</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1485.16838507786</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000871</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1485.16838507792</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000063</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1485.16838507794</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000022</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1485.16838507796</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000014</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">-1485.16838508</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.480137784726e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.517422486864e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.545509629688e+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=85137502.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       97302 IEndB=       97302 NGot=   402653184 MDV=   319602243</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   319602243 LenY=   319576202</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=  12880 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
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               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-31T01:33:05.000+02:00</scalar>
               </property>
               <property>
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                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="16">Cl Cl O O N N C C C C C C C C H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="16">0.131190 0.131236 -0.121810 -0.121790 -0.017117 -0.017142 0.282366 0.282421 0.106087 0.105781 -0.280068 -0.280096 -0.412318 -0.412370 0.311814 0.311816</array>
                     </list>
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                  </module>
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               <property dictRef="cc:popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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               </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="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="16">Cl Cl O O N N C C C C C C C C H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="16">0.106571 0.106583 -0.133271 -0.133271 -0.026979 -0.026984 0.285300 0.285301 0.089387 0.089388 -0.235956 -0.235978 -0.391059 -0.391063 0.306014 0.306016</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">-8.92461439e-01 -1.67949132e-05 -6.82637980e-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">-2.2684 0.0000 -0.0017</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.2684</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-107.1341 -102.5023 -89.9277</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.0002 0.0028 0.0003</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-7.2794 -2.6476 9.9270 0.0002 0.0028 0.0003</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">29.2861 -0.0040 0.0227 59.4602 -0.0010 0.0151 43.1438 -0.0010 -0.0175 0.0005</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3269.5251 -1507.3359 -90.4600 0.0094 0.0175 0.0052 -0.0007 -0.0304 -0.0043 -694.2305 -510.0341 -241.5159 -0.0022 0.0047 0.0021</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">-1485.1683851</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.096E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">9.244E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-5.4120331,-1.9684327,7.3804659,0.0001425,0.0020934,0.0002169</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C8H2Cl2N2O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.8924614 -0.0000168 -0.0006826</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-3.28327651"
                        y3="1.63600578"
                        z3="-0.00032665">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.001008879 0.000780736 0.000001360</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.001012319 -0.000781672 -0.000000160</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000033375 0.000972087 -0.000022103</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000033293 -0.000972257 -0.000019803</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000803935 0.002064254 -0.000002591</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000813169 -0.002069108 0.000001194</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000570211 -0.000096454 -0.000022839</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000578280 0.000096072 -0.000014905</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000960920 -0.001902166 0.000051385</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000960099 0.001901721 0.000040610</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.002601550 -0.000396162 -0.000016568</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.002610229 0.000398354 -0.000006399</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000844337 -0.000649137 0.000010171</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000860333 0.000654636 0.000003792</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000136875 -0.000049168 -0.000002716</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000138430 0.000048265 -0.000000428</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-3.28329416"
                        y3="-1.63595095"
                        z3="-0.00032918"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.50568208"
                        y3="2.75258619"
                        z3="0.0008034"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.505718"
                        y3="-2.75255976"
                        z3="0.00080928"/>
                  <atom elementType="N"
                        id="a5"
                        x3="3.23204935"
                        y3="0.69066664"
                        z3="-0.00026986"/>
                  <atom elementType="N"
                        id="a6"
                        x3="3.23204308"
                        y3="-0.6906937"
                        z3="-0.00034274"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.77535447"
                        y3="0.70593179"
                        z3="-0.00002445"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.77534523"
                        y3="-0.70592106"
                        z3="-0.00005902"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.50084722"
                        y3="1.49190839"
                        z3="0.00007306"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.5008721"
                        y3="-1.49188216"
                        z3="0.00007587"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.77243635"
                        y3="0.68860653"
                        z3="-0.00017949"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.77245667"
                        y3="-0.68857075"
                        z3="-0.00020764"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.03337342"
                        y3="1.35938608"
                        z3="-0.00015141"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.03334179"
                        y3="-1.35940045"
                        z3="-0.00023379"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.10145374"
                        y3="2.45093972"
                        z3="-0.00006834"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.10142201"
                        y3="-2.45095227"
                        z3="-0.00026905"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">227.0037999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H2Cl2N2O2/c9-5-6(10)8(14)4-2-12-11-1-3(4)7(5)13/h1-2H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,7,8,11,12,9,10,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.2,12.2,13.1,14.1/rA:16ClClO1O1N2N2C3C3C3C3C3C3C3C3HH/rB:;;;;s5;;s7;s3s7;s4s8;s1s9;s2s10s11;s5s7;s6s8;s13;s14;/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-KIMIK2077</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000149161</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">31-Jul-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">42</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C8H2Cl2N2O2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-3.28328"
                        y3="1.63601"
                        z3="-0.00033"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-3.28329"
                        y3="-1.63595"
                        z3="-0.00033"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.50568"
                        y3="2.75259"
                        z3="0.0008"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.50572"
                        y3="-2.75256"
                        z3="0.00081"/>
                  <atom elementType="N"
                        id="a5"
                        x3="3.23205"
                        y3="0.69067"
                        z3="-0.00027"/>
                  <atom elementType="N"
                        id="a6"
                        x3="3.23204"
                        y3="-0.69069"
                        z3="-0.00034"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.77535"
                        y3="0.70593"
                        z3="-0.00002"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.77535"
                        y3="-0.70592"
                        z3="-0.00006"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.50085"
                        y3="1.49191"
                        z3="0.00007"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.50087"
                        y3="-1.49188"
                        z3="0.00008"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.77244"
                        y3="0.68861"
                        z3="-0.00018"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.77246"
                        y3="-0.68857"
                        z3="-0.00021"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.03337"
                        y3="1.35939"
                        z3="-0.00015"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.03334"
                        y3="-1.3594"
                        z3="-0.00023"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.10145"
                        y3="2.45094"
                        z3="-0.00007"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.10142"
                        y3="-2.45095"
                        z3="-0.00027"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
               </bondArray>
               <formula concise="C 8 H 2 Cl 2 N 2 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">227.0037999999999</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/C8H2Cl2N2O2/c9-5-6(10)8(14)4-2-12-11-1-3(4)7(5)13/h1-2H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,7,8,11,12,9,10,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.2,12.2,13.1,14.1/rA:16ClClO1O1N2N2C3C3C3C3C3C3C3C3HH/rB:;;;;s5;;s7;s3s7;s4s8;s1s9;s2s10s11;s5s7;s6s8;s13;s14;/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-12147.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=000149161-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000149161</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="16">35 35 16 16 14 14 12 12 12 12 12 12 12 12 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="16">34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="16">3 3 0 0 2 2 0 0 0 0 0 0 0 0 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="16">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">0.002610 0.000924 0.007604 0.002373</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 NO NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.549964e-05</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">1006.6066766487</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">160</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">368</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">160</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">57</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">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">16</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-3.283277"
                                 y3="1.636006"
                                 z3="-0.000327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-3.283294"
                                 y3="-1.635951"
                                 z3="-0.000329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.505682"
                                 y3="2.752586"
                                 z3="0.000803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.505718"
                                 y3="-2.75256"
                                 z3="0.000809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="3.232049"
                                 y3="0.690667"
                                 z3="-0.00027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="3.232043"
                                 y3="-0.690694"
                                 z3="-0.000343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.775354"
                                 y3="0.705932"
                                 z3="-0.000024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.775345"
                                 y3="-0.705921"
                                 z3="-0.000059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.500847"
                                 y3="1.491908"
                                 z3="0.000073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.500872"
                                 y3="-1.491882"
                                 z3="0.000076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.772436"
                                 y3="0.688607"
                                 z3="-0.000179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.772457"
                                 y3="-0.688571"
                                 z3="-0.000208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.033373"
                                 y3="1.359386"
                                 z3="-0.000151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.033342"
                                 y3="-1.3594"
                                 z3="-0.000234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.101454"
                                 y3="2.45094"
                                 z3="-0.000068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.101422"
                                 y3="-2.450952"
                                 z3="-0.000269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 2 Cl 2 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">227.0037999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H2Cl2N2O2/c9-5-6(10)8(14)4-2-12-11-1-3(4)7(5)13/h1-2H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,7,8,11,12,9,10,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.2,12.2,13.1,14.1/rA:16ClClO1O1N2N2C3C3C3C3C3C3C3C3HH/rB:;;;;s5;;s7;s3s7;s4s8;s1s9;s2s10s11;s5s7;s6s8;s13;s14;/rC:;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="136">0.000000 3.271957 0.000000 2.993624 5.193687 0.000000 5.193683 2.993617 5.505146 0.000000 6.583551 6.918298 4.268740 5.081999 0.000000 6.918304 6.583550 5.082004 4.268741 1.381361 0.000000 4.163835 4.685834 2.414508 3.688131 2.456742 2.825931 0.000000 4.685833 4.163833 3.688130 2.414509 2.825925 2.456745 1.411853 0.000000 2.786159 4.186348 1.260687 4.244471 3.817918 4.324144 1.498815 2.541480 0.000000 4.186342 2.786149 4.244471 1.260688 4.324144 3.817926 2.541484 1.498821 2.983790 0.000000 1.783313 2.772411 2.421709 3.666907 5.004485 5.191077 2.547849 2.904461 1.504072 2.524165 0.000000 2.772406 1.783300 3.666917 2.421710 5.191086 5.004500 2.904476 2.547861 2.524179 1.504073 1.377178 0.000000 5.323841 6.102376 2.896171 4.832710 1.372592 2.374792 1.417609 2.418290 2.537683 3.814725 3.864470 4.321860 0.000000 6.102368 5.323824 4.832709 2.896156 2.374800 1.372608 2.418291 1.417601 3.814718 2.537675 4.321837 3.864469 2.718786 0.000000 5.446049 6.760044 2.624528 5.820117 2.092082 3.338876 2.191710 3.424082 2.773394 4.724187 4.255918 4.986353 1.093675 3.810949 0.000000 6.760045 5.446044 5.820120 2.624528 3.338875 2.092083 3.424087 2.191715 4.724188 2.773400 4.986342 4.255928 3.810946 1.093673 4.901892 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C8H2Cl2N2O2</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="-2.723229"
                                 y3="1.635979"
                                 z3="-0.000265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-2.723227"
                                 y3="-1.635978"
                                 z3="-0.000267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.05436"
                                 y3="2.752575"
                                 z3="0.000865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.054355"
                                 y3="-2.752571"
                                 z3="0.000871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="3.792103"
                                 y3="0.690677"
                                 z3="-0.000208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="3.792105"
                                 y3="-0.690684"
                                 z3="-0.000281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.335408"
                                 y3="0.705928"
                                 z3="0.000038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.335407"
                                 y3="-0.705925"
                                 z3="0.000003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.059202"
                                 y3="1.491897"
                                 z3="0.000135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.059194"
                                 y3="-1.491893"
                                 z3="0.000138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.212382"
                                 y3="0.688589"
                                 z3="-0.000117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.212395"
                                 y3="-0.688589"
                                 z3="-0.000146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.593423"
                                 y3="1.359389"
                                 z3="-0.000089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.593407"
                                 y3="-1.359397"
                                 z3="-0.000172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.661498"
                                 y3="2.450944"
                                 z3="-0.000006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.661494"
                                 y3="-2.450948"
                                 z3="-0.000207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 2 Cl 2 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">227.0037999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H2Cl2N2O2/c9-5-6(10)8(14)4-2-12-11-1-3(4)7(5)13/h1-2H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,7,8,11,12,9,10,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.2,12.2,13.1,14.1/rA:16ClClO1O1N2N2C3C3C3C3C3C3C3C3HH/rB:;;;;s5;;s7;s3s7;s4s8;s1s9;s2s10s11;s5s7;s6s8;s13;s14;/rC:;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8771871 0.4301642 0.2886252</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= 4656 NPrTT= 23734 LenC2= 4129 LenP2D= 14067.</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= 160 RedAO= T EigKep= 1.98D-04 NBF= 160</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160</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= 152 152 152 152 152 MxSgAt= 16 MxSgA2= 16.</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">-1484.96759939401</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1483.75532483345</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.212274560556</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1484.59115182563</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.835826992181</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1485.15148278941</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.560330963774</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1485.15871768625</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007234896842</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1485.16536134403</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006643657778</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1485.16799370581</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002632361781</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1485.16818811650</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000194410691</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1485.16820734169</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019225188</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1485.16820816937</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000827686</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1485.16838473518</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000176565809</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1485.16838404611</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000689066</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1485.16838482922</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000783108</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1485.16838504691</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000217689</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1485.16838508050</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000033591</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1485.16838508416</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003661</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1485.16838508418</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000017</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1485.16838508422</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000041</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1485.16838508421</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000015</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">-1485.16838508</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.480137782274e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.517422469547e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.545509625540e+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=85137758.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       97558 IEndB=       97558 NGot=   402653184 MDV=   319601987</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   319601987 LenY=   319575946</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=  12880 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=    16.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     17 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=1111111111111111</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= 402652860 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=85045374.</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= 12880 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 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">48 vectors produced by pass 0 Test12= 1.15D-14 1.96D-09 XBig12= 1.04D+03 2.23D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 48 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">48 vectors produced by pass 1 Test12= 1.15D-14 1.96D-09 XBig12= 4.48D+02 5.24D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">48 vectors produced by pass 2 Test12= 1.15D-14 1.96D-09 XBig12= 4.08D+00 5.13D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">48 vectors produced by pass 3 Test12= 1.15D-14 1.96D-09 XBig12= 9.04D-03 1.88D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">48 vectors produced by pass 4 Test12= 1.15D-14 1.96D-09 XBig12= 4.14D-06 3.71D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">24 vectors produced by pass 5 Test12= 1.15D-14 1.96D-09 XBig12= 6.47D-10 4.88D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.15D-14 1.96D-09 XBig12= 1.20D-13 4.91D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 7 Test12= 1.15D-14 1.96D-09 XBig12= 5.79D-16 8.97D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 8.77D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 269 with 51 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 127.86 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">173.485 0.000 164.136 0.000 0.001 45.972</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">341.468 -0.001 546.378 -0.008 0.005 70.332</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">PT627.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-31T01:35:59.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="57">-100.75876 -100.75876 -18.82262 -18.82261 -14.08018 -14.08013 -10.06188 -10.06185 -10.03780 -10.03738 -9.99891 -9.99861 -9.99363 -9.99360 -9.23741 -9.23736 -7.06373 -7.06373 -7.04991 -7.04990 -7.04793 -7.04791 -1.01999 -1.01788 -0.97756 -0.87851 -0.82809 -0.82667 -0.80370 -0.75000 -0.69853 -0.65196 -0.63453 -0.59159 -0.54288 -0.51855 -0.51066 -0.46482 -0.46119 -0.45363 -0.44751 -0.42924 -0.42313 -0.41601 -0.41542 -0.40182 -0.36991 -0.33494 -0.32541 -0.32228 -0.31156 -0.30618 -0.29229 -0.27811 -0.27436 -0.27106 -0.22539</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="103">-0.20270 -0.13588 -0.12644 -0.08572 -0.06264 -0.03533 -0.02138 0.06337 0.07140 0.08352 0.10675 0.10717 0.12772 0.13304 0.18325 0.19717 0.20099 0.20966 0.21241 0.22317 0.23283 0.24819 0.25091 0.26190 0.27502 0.29492 0.30879 0.32441 0.32531 0.33307 0.34652 0.35322 0.35369 0.36071 0.36777 0.39153 0.41078 0.42582 0.43024 0.43859 0.46670 0.49087 0.50308 0.50779 0.51386 0.51549 0.51960 0.53267 0.59128 0.60988 0.61341 0.61417 0.62096 0.65872 0.66671 0.67358 0.71097 0.72792 0.74019 0.77096 0.77735 0.81597 0.81892 0.82807 0.85031 0.89469 0.91725 0.95477 0.96742 0.99102 1.00095 1.04888 1.05323 1.14835 1.15730 1.20318 1.21668 1.33674 1.45470 1.58821 1.67813 5.80941 5.81386 5.84380 5.84640 5.87123 5.91930 8.69129 8.87265 22.16780 22.43130 22.51506 22.51644 22.56114 22.58594 22.64418 22.68980 31.39487 31.46953 41.46847 41.50284 217.58507 217.78881</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="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="16">Cl Cl O O N N C C C C C C C C H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="16">0.106571 0.106584 -0.133271 -0.133272 -0.026980 -0.026984 0.285301 0.285301 0.089388 0.089388 -0.235956 -0.235979 -0.391059 -0.391063 0.306013 0.306016</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="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="14">Cl Cl O O N N C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="14">0.106571 0.106584 -0.133271 -0.133272 -0.026980 -0.026984 0.285301 0.285301 0.089388 0.089388 -0.235956 -0.235979 -0.085045 -0.085047</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">-8.92463691e-01 -2.32285468e-05 -6.81923581e-04</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.73485038e+02 -2.05837008e-04 1.64136203e+02 1.63130341e-04 9.96049865e-04 4.59719731e+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">-8.0997 -4.6733 -0.0011 -0.0004 0.0018 8.7113 51.0807 70.1386 110.4225</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="42">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="42">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="42">51.0686 70.1359 110.4219 148.5806 194.8909 200.7223 240.1386 263.5525 320.5127 328.2140 339.1797 357.3757 382.4247 466.7654 514.1130 538.8653 667.3497 679.1103 721.0558 733.8284 800.4844 828.8066 848.2739 852.1736 927.7205 937.2942 950.3996 1077.4865 1086.2964 1133.4381 1171.8923 1240.8025 1256.5507 1292.9248 1415.6348 1514.3178 1520.3226 1552.8087 1576.8590 1582.9196 3172.1951 3175.3294</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="42">16.0891 16.2033 5.9283 11.4890 31.3174 11.6318 6.3768 12.3548 17.1325 4.6724 17.7715 13.3097 12.5754 14.1878 12.3757 11.0073 9.3044 9.8560 6.8243 6.3750 8.9999 11.4392 5.3168 12.4838 1.4842 5.1087 1.4553 6.5166 11.1087 4.9590 8.2116 2.1870 3.1431 2.3515 2.5226 6.2069 10.2228 11.4706 11.5636 12.1065 1.0929 1.0934</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="42">0.0247 0.0470 0.0426 0.1494 0.7008 0.2761 0.2167 0.5056 1.0370 0.2966 1.2046 1.0015 1.0836 1.8212 1.9272 1.8832 2.4414 2.6781 2.0905 2.0226 3.3978 4.6297 2.2541 5.3414 0.7526 2.6443 0.7745 4.4575 7.7234 3.7535 6.6443 1.9838 2.9239 2.3160 2.9786 8.3860 13.9217 16.2957 16.9405 17.8726 6.4797 6.4952</array>
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               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-3.283277"
                        y3="1.636006"
                        z3="-0.000327">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.001008614 0.000780652 0.000001392</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.001012399 -0.000781694 -0.000000190</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000033418 0.000972055 -0.000022126</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000033336 -0.000971856 -0.000019763</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000803859 0.002063977 -0.000002569</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000812979 -0.002068578 0.000001179</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000569957 -0.000096951 -0.000022917</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000578094 0.000096322 -0.000014845</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000961202 -0.001901671 0.000051512</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000960286 0.001901242 0.000040465</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.002601082 -0.000396888 -0.000016734</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.002610489 0.000398993 -0.000006227</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000844534 -0.000648736 0.000010138</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000859942 0.000654208 0.000003839</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000136970 -0.000049420 -0.000002704</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000138441 0.000048346 -0.000000449</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-3.283294"
                        y3="-1.635951"
                        z3="-0.000329"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.505682"
                        y3="2.752586"
                        z3="0.000803"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.505718"
                        y3="-2.75256"
                        z3="0.000809"/>
                  <atom elementType="N"
                        id="a5"
                        x3="3.232049"
                        y3="0.690667"
                        z3="-0.00027"/>
                  <atom elementType="N"
                        id="a6"
                        x3="3.232043"
                        y3="-0.690694"
                        z3="-0.000343"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.775354"
                        y3="0.705932"
                        z3="-0.000024"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.775345"
                        y3="-0.705921"
                        z3="-0.000059"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.500847"
                        y3="1.491908"
                        z3="0.000073"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.500872"
                        y3="-1.491882"
                        z3="0.000076"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.772436"
                        y3="0.688607"
                        z3="-0.000179"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.772457"
                        y3="-0.688571"
                        z3="-0.000208"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.033373"
                        y3="1.359386"
                        z3="-0.000151"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.033342"
                        y3="-1.3594"
                        z3="-0.000234"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.101454"
                        y3="2.45094"
                        z3="-0.000068"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.101422"
                        y3="-2.450952"
                        z3="-0.000269"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">227.0037999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H2Cl2N2O2/c9-5-6(10)8(14)4-2-12-11-1-3(4)7(5)13/h1-2H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,7,8,11,12,9,10,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.2,12.2,13.1,14.1/rA:16ClClO1O1N2N2C3C3C3C3C3C3C3C3HH/rB:;;;;s5;;s7;s3s7;s4s8;s1s9;s2s10s11;s5s7;s6s8;s13;s14;/rC:;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
