<?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-KIMIK2069</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000282962</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">30-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="0.37887"
                        y3="-3.05529"
                        z3="-0.00005"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="3.68502"
                        y3="1.16117"
                        z3="0.00008"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.79671"
                        y3="-1.05027"
                        z3="0.00019"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.31469"
                        y3="0.91699"
                        z3="-0.00007"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.52493"
                        y3="-0.49288"
                        z3="0.00005"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.01602"
                        y3="1.4342"
                        z3="-0.00014"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.62116"
                        y3="-1.36194"
                        z3="0.00006"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.47095"
                        y3="1.76228"
                        z3="-0.00017"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.07154"
                        y3="0.55706"
                        z3="-0.00003"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.8977"
                        y3="-0.85551"
                        z3="-0.00003"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.72115"
                        y3="1.20017"
                        z3="0.00002"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.84218"
                        y3="-0.23049"
                        z3="0.00024"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.17232"
                        y3="2.51338"
                        z3="-0.00016"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.33301"
                        y3="2.84419"
                        z3="-0.00033"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.77283"
                        y3="-1.50971"
                        z3="0.0000"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.62351"
                        y3="1.80875"
                        z3="-0.00006"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.83763"
                        y3="-0.69509"
                        z3="0.0004"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
               </bondArray>
               <formula concise="C9H5Cl2N"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">193.00899999999996</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/C9H5Cl2N/c10-7-4-6-2-1-3-12-9(6)8(11)5-7/h1-5H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,8,12,6,10,4,9,7,5,2,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2/rA:17ClClN2C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;s3s4;s4;s1s5;s4;s2s6;s7s9;s8;s3s11;s6;s8;s10;s11;s12;/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-1939.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=000282962.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000282962</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="17">35 35 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="17">34.9688527 34.9688527 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="17">3 3 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="17">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="18">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="18">1 2 3 3 4 4 4 5 6 6 7 8 8 9 10 11 11 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="18">7 9 5 12 5 6 8 7 9 13 10 11 14 10 15 12 16 17</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="18">1.7106 1.7229 1.3886 1.3285 1.4255 1.4277 1.4323 1.4383 1.3724 1.0904 1.3733 1.3708 1.0907 1.4232 1.0926 1.4358 1.0884 1.0985</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="18">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="28">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">5 5 5 6 3 3 4 4 4 9 1 1 5 4 4 11 2 2 6 7 7 9 8 8 12 3 3 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="28">12 6 8 8 4 7 7 9 13 13 5 10 10 11 14 14 6 10 10 9 15 15 12 16 16 11 17 17</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="28">118.2322 119.7217 117.6872 122.591 122.1485 119.1608 118.6907 119.0333 119.4812 121.4855 119.0295 119.7823 121.1882 119.6218 118.9028 121.4754 119.7465 117.5427 122.7108 118.6553 121.5804 119.7642 119.0447 121.7936 119.1618 123.2656 116.8797 119.8546</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="40">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">12 12 5 5 6 6 8 8 5 5 8 8 5 5 6 6 3 3 4 4 4 4 13 13 1 1 5 5 4 4 14 14 2 2 6 6 8 8 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="40">5 5 12 12 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 10 10 10 10 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="40">4 7 11 17 3 7 3 7 9 13 9 13 11 14 11 14 1 10 1 10 2 10 2 10 9 15 9 15 12 16 12 16 7 15 7 15 3 17 3 17</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="40">-0.002 179.997 0.0071 -179.9973 179.9966 -0.0025 -0.0051 179.9958 -0.0024 -179.9953 179.9994 0.0065 0.0074 -179.996 -179.9944 0.0023 0.0109 -179.9976 -179.99 0.0014 -179.9931 0.0086 -0.0004 -179.9987 179.9957 -0.01 0.0043 179.9985 -0.0028 -179.9992 -179.9993 0.0042 179.992 -0.0023 -0.0096 179.9961 -0.0048 179.9997 179.9917 -0.0038</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">96</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">102</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">17</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</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= 4095 NPrTT= 20365 LenC2= 3729 LenP2D= 12839.</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= 146 RedAO= T EigKep= 4.34D-04 NBF= 146</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146</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 4 out of a maximum of 96</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="45">0.01669 0.01703 0.01737 0.01870 0.01899 0.01944 0.01961 0.02029 0.02049 0.02112 0.02141 0.02166 0.02263 0.02297 0.13900 0.16000 0.16000 0.16004 0.16005 0.17195 0.22104 0.23252 0.23850 0.24706 0.24947 0.25008 0.25069 0.28545 0.33850 0.33902 0.34567 0.34743 0.34792 0.35016 0.36545 0.38437 0.39488 0.39977 0.40967 0.43089 0.45763 0.48641 0.49904 0.50975 0.57894</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.10270808D-06.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00062017 0.00000034</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000029 0.00000019</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="86">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="86">3.41409 3.43875 2.61506 2.54466 2.74665 2.70434 2.71095 2.71755 2.62775 2.06813 2.63588 2.63621 2.07077 2.69157 2.06514 2.70700 2.06757 2.07189 2.05598 2.10670 2.04602 2.13046 2.14026 2.09527 2.04766 2.07226 2.09779 2.11313 2.08585 2.06973 2.12760 2.08775 2.08211 2.11332 2.09098 2.05409 2.13811 2.07403 2.10725 2.10190 2.07469 2.11889 2.08961 2.16168 2.02450 2.09700 -0.00001 3.14158 0.00001 3.14158 -3.14158 0.00002 0.00001 -3.14158 0.00000 3.14158 -3.14159 -0.00001 -0.00001 3.14158 3.14158 -0.00002 -0.00001 3.14157 3.14158 -0.00002 3.14158 -0.00002 0.00000 3.14159 3.14159 0.00001 0.00001 -3.14158 0.00000 3.14159 -3.14158 0.00000 -3.14158 0.00000 0.00001 -3.14159 0.00000 -3.14157 -3.14159 0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="86">-0.00009 -0.00032 -0.00031 -0.00023 0.00009 0.00007 -0.00016 -0.00014 -0.00039 -0.00007 -0.00022 -0.00031 -0.00003 0.00014 -0.00013 0.00004 -0.00001 -0.00002 0.00003 -0.00016 -0.00002 0.00018 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00003 -0.00017 -0.00007 0.00025 -0.00003 0.00005 -0.00002 -0.00027 -0.00003 0.00030 -0.00036 0.00017 0.00019 0.00007 -0.00007 0.00000 -0.00005 -0.00004 0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="86">0.00099 0.00090 -0.00017 0.00019 0.00029 0.00002 -0.00010 -0.00032 -0.00014 -0.00012 -0.00008 0.00003 -0.00005 -0.00027 -0.00014 -0.00028 -0.00006 0.00001 0.00002 0.00002 -0.00013 0.00011 0.00003 0.00038 -0.00040 -0.00021 0.00017 0.00004 -0.00023 -0.00051 0.00075 0.00005 0.00012 -0.00017 -0.00041 -0.00016 0.00057 -0.00072 0.00016 0.00056 0.00010 -0.00018 0.00008 -0.00007 -0.00015 0.00022 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="86">-0.00080 -0.00144 -0.00057 -0.00052 0.00010 0.00017 -0.00031 -0.00008 -0.00066 -0.00011 -0.00032 -0.00060 -0.00002 0.00058 -0.00029 0.00032 0.00002 -0.00008 0.00011 -0.00064 0.00004 0.00060 0.00000 -0.00031 0.00031 0.00009 -0.00020 0.00011 -0.00056 0.00005 0.00051 -0.00016 0.00022 -0.00005 -0.00079 0.00001 0.00078 -0.00106 0.00061 0.00045 0.00021 -0.00023 0.00002 -0.00020 -0.00017 0.00037 0.00002 0.00002 -0.00002 0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 0.00003 0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00003 0.00001 -0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="86">0.00019 -0.00054 -0.00073 -0.00034 0.00039 0.00019 -0.00041 -0.00040 -0.00081 -0.00023 -0.00041 -0.00057 -0.00007 0.00031 -0.00044 0.00004 -0.00003 -0.00007 0.00014 -0.00062 -0.00009 0.00071 0.00003 0.00006 -0.00009 -0.00012 -0.00003 0.00015 -0.00079 -0.00047 0.00126 -0.00011 0.00034 -0.00022 -0.00120 -0.00015 0.00135 -0.00178 0.00077 0.00101 0.00030 -0.00040 0.00010 -0.00027 -0.00032 0.00059 0.00002 0.00002 -0.00002 0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 0.00002 0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="86">3.41428 3.43821 2.61432 2.54433 2.74705 2.70453 2.71054 2.71716 2.62694 2.06791 2.63548 2.63564 2.07070 2.69188 2.06470 2.70704 2.06754 2.07182 2.05612 2.10608 2.04594 2.13117 2.14028 2.09533 2.04758 2.07214 2.09776 2.11329 2.08506 2.06926 2.12886 2.08764 2.08245 2.11310 2.08978 2.05394 2.13947 2.07225 2.10802 2.10292 2.07499 2.11849 2.08970 2.16141 2.02419 2.09759 0.00000 -3.14159 -0.00001 -3.14159 -3.14159 0.00000 0.00001 -3.14159 0.00000 -3.14159 3.14159 0.00000 -0.00001 3.14159 3.14159 0.00000 -0.00001 3.14159 3.14159 0.00000 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 0.00000 3.14159 3.14159 0.00000 -3.14159 0.00000 0.00000 -3.14159 0.00002 3.14159 -3.14158 -0.00001</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">0.000394 0.000118 0.002409 0.000620</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.942451e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="18">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="18">1 2 3 3 4 4 4 5 6 6 7 8 8 9 10 11 11 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="18">7 9 5 12 5 6 8 7 9 13 10 11 14 10 15 12 16 17</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="18">1.8067 1.8197 1.3838 1.3466 1.4535 1.4311 1.4346 1.4381 1.3905 1.0944 1.3948 1.395 1.0958 1.4243 1.0928 1.4325 1.0941 1.0964</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="18">-DE/DX =   -0.0001|-DE/DX =   -0.0003|-DE/DX =   -0.0003|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0004|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =   -0.0003|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="28">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">5 5 5 6 3 3 4 4 4 9 1 1 5 4 4 11 2 2 6 7 7 9 8 8 12 3 3 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="28">12 6 8 8 4 7 7 9 13 13 5 10 10 11 14 14 6 10 10 9 15 15 12 16 16 11 17 17</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="28">117.799 120.7052 117.2284 122.0664 122.6276 120.0499 117.3225 118.7318 120.1946 121.0736 119.5104 118.587 121.9026 119.6192 119.2963 121.0845 119.8043 117.6908 122.5049 118.8331 120.7367 120.4302 118.8709 121.4035 119.7256 123.855 115.9955 120.1495</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0003|-DE/DX =    0.0|-DE/DX =    0.0003|-DE/DX =   -0.0004|-DE/DX =    0.0002|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="39">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="39">12 12 5 5 6 6 8 8 5 5 8 8 5 5 6 6 3 3 4 4 4 4 13 13 1 1 5 5 4 4 14 14 2 2 6 6 8 8 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="39">3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="39">5 5 12 12 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 10 10 10 10 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="39">4 7 11 17 3 7 3 7 9 13 9 13 11 14 11 14 1 10 1 10 2 10 2 10 9 15 9 15 12 16 12 16 7 15 7 15 3 17 3</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="39">-0.0008 -180.0008 0.0004 -180.0008 -179.999 0.001 0.0008 -179.9992 0.0002 -180.0008 180.0003 -0.0007 -0.0005 179.9993 179.9993 -0.0009 -0.0008 179.9987 179.9992 -0.0013 179.999 -0.0011 0.0001 179.9999 -180.0001 0.0003 0.0005 180.0009 0.0003 179.9999 180.0004 0.0001 -179.9994 0.0002 0.0008 -179.9996 -0.0002 180.0011 -179.9998</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="39">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="0.378872"
                                 y3="-3.055288"
                                 z3="-0.000052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="3.685018"
                                 y3="1.161173"
                                 z3="0.00008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.796709"
                                 y3="-1.050272"
                                 z3="0.000189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.314689"
                                 y3="0.916985"
                                 z3="-0.000074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.524934"
                                 y3="-0.492879"
                                 z3="0.000052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.016016"
                                 y3="1.434202"
                                 z3="-0.000138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.621164"
                                 y3="-1.361943"
                                 z3="0.000057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.470951"
                                 y3="1.762278"
                                 z3="-0.000169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.071541"
                                 y3="0.557058"
                                 z3="-0.000026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.897702"
                                 y3="-0.855509"
                                 z3="-0.000027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.721152"
                                 y3="1.200171"
                                 z3="0.000017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.842177"
                                 y3="-0.230492"
                                 z3="0.000243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.172319"
                                 y3="2.513375"
                                 z3="-0.000156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.333006"
                                 y3="2.844188"
                                 z3="-0.000333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.772825"
                                 y3="-1.509711"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.62351"
                                 y3="1.808753"
                                 z3="-0.00006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.837629"
                                 y3="-0.695087"
                                 z3="0.000398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                        </bondArray>
                        <formula concise="C9H5Cl2N"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">193.00899999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H5Cl2N/c10-7-4-6-2-1-3-12-9(6)8(11)5-7/h1-5H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,8,12,6,10,4,9,7,5,2,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2/rA:17ClClN2C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;s3s4;s4;s1s5;s4;s2s6;s7s9;s8;s3s11;s6;s8;s10;s11;s12;/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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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-7.4029 0.0000 -0.0004</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">4.1614 0.1507 -4.3121 -7.4029 0.0000 -0.0004</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-120.5679 59.7519 -0.0027 -24.7223 11.0827 0.0006 -24.8166 8.6055 -0.0048 0.0007</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2087.2935 -1275.7703 -91.6431 -103.0670 0.0008 -76.4143 0.0056 0.0095 0.0101 -576.5338 -405.2435 -246.5557 -0.0008 0.0074 -13.8665</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="0.39446"
                                 y3="-3.159246"
                                 z3="0.000222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="3.788878"
                                 y3="1.201553"
                                 z3="-0.000206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.814455"
                                 y3="-1.064717"
                                 z3="0.00011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.316162"
                                 y3="0.923149"
                                 z3="-0.00003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.54577"
                                 y3="-0.512067"
                                 z3="0.000058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.014271"
                                 y3="1.450333"
                                 z3="-0.000102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.611547"
                                 y3="-1.36568"
                                 z3="0.000091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.472063"
                                 y3="1.772792"
                                 z3="-0.000045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.084894"
                                 y3="0.562989"
                                 z3="-0.000089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.907677"
                                 y3="-0.850263"
                                 z3="0.000015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.745855"
                                 y3="1.20398"
                                 z3="0.000013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.865914"
                                 y3="-0.223463"
                                 z3="0.000092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.177521"
                                 y3="2.532497"
                                 z3="-0.000182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.338114"
                                 y3="2.860378"
                                 z3="-0.000099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.773771"
                                 y3="-1.516706"
                                 z3="0.000027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.647181"
                                 y3="1.824215"
                                 z3="0.000005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.856806"
                                 y3="-0.69274"
                                 z3="0.000119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                        </bondArray>
                        <formula concise="C9H5Cl2N"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">193.00899999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H5Cl2N/c10-7-4-6-2-1-3-12-9(6)8(11)5-7/h1-5H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,8,12,6,10,4,9,7,5,2,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2/rA:17ClClN2C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;s3s4;s4;s1s5;s4;s2s6;s7s9;s8;s3s11;s6;s8;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="153">0.000000 5.526179 0.000000 3.044069 6.044280 0.000000 4.143783 4.114470 2.489276 0.000000 2.809197 4.661080 1.383829 1.453467 0.000000 4.651063 2.785739 3.785124 1.431074 2.506938 0.000000 1.806656 4.084865 2.444599 2.469694 1.438068 2.844664 0.000000 5.273416 5.291864 2.858092 1.434573 2.465482 2.507157 3.767153 0.000000 4.088105 1.819706 4.225440 2.427918 2.841854 1.390544 2.427038 3.757069 0.000000 2.760657 2.783679 3.728304 2.844372 2.476646 2.467978 1.394850 4.278208 1.424319 0.000000 5.375809 6.534734 2.452446 2.445869 2.790196 3.768187 4.227919 1.395024 4.873090 5.086774 0.000000 4.387352 6.805655 1.346579 2.795703 2.338025 4.225805 3.660245 2.434719 5.012884 4.814566 1.432483 0.000000 5.745358 2.930972 4.678875 2.195698 3.498443 1.094409 3.939050 2.756347 2.168476 3.460664 4.142202 4.893331 0.000000 6.264000 5.388669 3.953894 2.190260 3.464274 2.742615 4.654111 1.095804 4.122497 4.929910 2.173797 3.441548 2.536912 0.000000 2.891204 2.901616 4.610435 3.937078 3.468235 3.449516 2.167492 5.371025 2.190818 1.092825 6.153731 5.786063 4.352478 6.005536 0.000000 6.416365 7.462083 3.421229 3.450739 3.882906 4.676421 5.320920 2.175725 5.869188 6.165166 1.094111 2.191658 4.876414 2.530894 7.238120 0.000000 4.914968 7.876855 2.075949 3.891948 3.315962 5.321668 4.518742 3.430138 6.072944 5.766634 2.198126 1.096398 5.978847 4.355280 6.681577 2.525669 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9491310 0.5555368 0.3504276</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= 140 140 140 140 140 MxSgAt= 17 MxSgA2= 17.</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">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</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">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</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">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</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= 4095 NPrTT= 20365 LenC2= 3717 LenP2D= 12749.</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= 146 RedAO= T EigKep= 4.89D-04 NBF= 146</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146</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= 140 140 140 140 140 MxSgAt= 17 MxSgA2= 17.</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">-1319.93620274777</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1319.96938079156</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.033178043786</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1320.06336684012</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.093986048562</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1320.05297472772</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.010392112400</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1320.10312164665</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.050146918933</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1320.10847233420</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005350687549</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1320.10885535379</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000383019586</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1320.10889899167</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000043637886</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1320.10890046016</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001468488</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1320.10899916381</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000098703645</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1320.10899904811</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000115693</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1320.10899911899</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000070875</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1320.10899945854</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000339555</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1320.10899946552</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006981</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1320.10899946633</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000809</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1320.10899946640</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000062</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1320.10899946642</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1320.10899946641</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000013</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1320.10899947</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.316179670454e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.708526226533e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.276127344518e+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=59255018.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       84284 IEndB=       84284 NGot=   402653184 MDV=   344986355</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   344986355 LenY=   344964598</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=  10731 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">-4.38916223e-01 1.19263473e+00 -1.01849342e-04</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="17">17 17 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005549476 -0.045888575 0.000001936</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.042820787 0.015802334 0.000001035</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011048775 -0.010360325 0.000006189</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004860550 0.009781216 -0.000007002</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008859062 -0.011352230 0.000004701</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014946374 0.008740301 0.000007437</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010272855 0.028801508 -0.000011322</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015953636 0.007502944 0.000004089</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018910499 -0.017760072 -0.000006831</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012435885 0.007209178 0.000010319</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017558299 -0.008700859 -0.000000248</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010470938 0.008184270 -0.000007781</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001494742 0.002674820 -0.000002007</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000169268 0.003523165 -0.000001441</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000243835 -0.000730311 -0.000001686</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003198635 0.002536377 0.000002356</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001226330 0.000036260 0.000000256</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.045888575</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012368905</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1320.11871826960</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1320.11876656326</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000048293652</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1320.11875719849</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000009364762</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1320.11877222309</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015024591</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1320.11877262885</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000405762</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1320.11877269246</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000063613</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1320.11877270458</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012118</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1320.11877270485</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000276</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1320.11877270497</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000121</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1320.11877270497</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000006</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">-1320.11877270</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.315572017179e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.679385542460e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.261907371488e+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=59255018.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       84284 IEndB=       84284 NGot=   402653184 MDV=   344986355</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   344986355 LenY=   344964598</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=  10731 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="146">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="146">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="146">-100.719175 -100.710364 -14.017845 -9.990442 -9.986172 -9.971438 -9.956664 -9.954470 -9.944960 -9.944510 -9.940109 -9.936910 -9.198142 -9.189194 -7.024032 -7.015350 -7.010152 -7.009711 -7.001410 -7.000257 -0.889756 -0.831353 -0.800551 -0.773006 -0.741618 -0.703393 -0.682600 -0.609178 -0.590537 -0.559269 -0.503384 -0.486894 -0.474953 -0.434215 -0.419660 -0.414540 -0.399037 -0.395183 -0.379658 -0.357909 -0.351102 -0.345092 -0.325241 -0.294661 -0.285153 -0.273267 -0.271654 -0.247117 -0.223253 -0.219380 -0.107663 -0.074156 -0.043689 -0.041937 -0.002970 0.014984 0.091964 0.100228 0.100977 0.114129 0.125716 0.139136 0.148342 0.179658 0.190757 0.203838 0.217097 0.239408 0.244843 0.253288 0.273879 0.284274 0.295213 0.302954 0.312707 0.324719 0.334574 0.337965 0.345830 0.349652 0.357607 0.371031 0.376848 0.381732 0.397728 0.406493 0.414565 0.428675 0.440127 0.447396 0.488182 0.500828 0.510568 0.538749 0.566759 0.587084 0.587638 0.600406 0.624712 0.635426 0.637846 0.669295 0.672190 0.674331 0.714571 0.740073 0.760005 0.795860 0.805901 0.864331 0.873835 0.912951 0.915808 0.950948 0.973130 0.995596 1.031504 1.082797 1.109767 1.139449 1.161788 1.220217 1.256728 1.348664 1.379925 1.460887 5.857899 5.874107 5.889687 5.893910 5.906514 5.916655 8.775695 8.855409 22.226727 22.429847 22.502340 22.524107 22.575317 22.633368 22.679706 22.698912 22.749622 31.524991 217.672275 217.766433</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="146">137.016878 137.016876 22.045771 15.956264 15.955254 15.953581 15.955501 15.953833 15.954556 15.953862 15.953588 15.955071 21.398160 21.398380 20.478975 20.478776 20.497653 20.497783 20.497543 20.498701 1.807615 1.943989 2.510558 2.090265 2.119236 1.891448 2.075091 1.598693 1.784698 1.686796 1.460532 1.259711 1.631679 1.433298 1.495914 1.854445 1.025457 1.562053 1.400838 1.848628 1.279134 1.638225 1.547830 1.635693 2.402280 1.785282 2.397275 1.587589 1.666973 1.947781 1.584261 1.540736 1.624857 2.740533 2.758407 1.739495 1.230995 1.950012 1.275253 1.410830 1.350879 1.505492 1.405444 1.241528 1.323155 1.070179 1.234210 1.312733 1.772547 1.302902 1.307828 1.538350 1.394307 1.664052 1.949013 2.256119 1.843646 1.389545 1.457898 1.916430 2.128622 2.109200 1.796608 1.484266 2.116575 1.530836 2.171246 2.581089 1.602209 2.115807 2.516311 2.962769 1.533490 2.547445 2.711128 2.693685 2.373193 2.203601 3.084250 2.333258 2.990762 2.519371 2.689546 3.157149 2.958533 2.519943 2.769238 2.571289 2.634632 2.872609 2.842497 2.839676 2.769035 2.914777 2.872700 2.881575 3.100651 3.129321 3.291319 2.880987 3.266228 2.806525 2.952141 3.112435 3.101421 3.824242 16.518574 16.516776 16.543236 16.550822 16.576492 16.515125 34.843264 34.895674 57.410230 57.406765 57.408080 57.401743 57.404240 57.399592 57.400153 57.390448 57.380652 80.068842 561.894354 561.993831</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.315572017179D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT369.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-30T18:38:22.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="17">Cl Cl N C C C C C C C C C H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="17">0.053409 0.004028 0.016794 0.483705 0.034423 -0.393865 -0.236695 -0.306811 -0.163700 -0.223329 -0.175059 -0.371308 0.262304 0.251788 0.280311 0.237538 0.246467</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="45">-9.97144 -9.95666 -9.95447 -9.94496 -9.94451 -9.94011 -9.93691 -9.19814 -9.18919 -7.02403 -7.01535 -7.01015 -7.00971 -7.00141 -7.00026 -0.88976 -0.83135 -0.80055 -0.77301 -0.74162 -0.70339 -0.68260 -0.60918 -0.59054 -0.55927 -0.50338 -0.48689 -0.47495 -0.43422 -0.41966 -0.41454 -0.39904 -0.39518 -0.37966 -0.35791 -0.35110 -0.34509 -0.32524 -0.29466 -0.28515 -0.27327 -0.27165 -0.24712 -0.22325 -0.21938</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="96">-0.10766 -0.07416 -0.04369 -0.04194 -0.00297 0.01498 0.09196 0.10023 0.10098 0.11413 0.12572 0.13914 0.14834 0.17966 0.19076 0.20384 0.21710 0.23941 0.24484 0.25329 0.27388 0.28427 0.29521 0.30295 0.31271 0.32472 0.33457 0.33797 0.34583 0.34965 0.35761 0.37103 0.37685 0.38173 0.39773 0.40649 0.41456 0.42867 0.44013 0.44740 0.48818 0.50083 0.51057 0.53875 0.56676 0.58708 0.58764 0.60041 0.62471 0.63543 0.63785 0.66930 0.67219 0.67433 0.71457 0.74007 0.76000 0.79586 0.80590 0.86433 0.87384 0.91295 0.91581 0.95095 0.97313 0.99560 1.03150 1.08280 1.10977 1.13945 1.16179 1.22022 1.25673 1.34866 1.37992 1.46089 5.85790 5.87411 5.88969 5.89391 5.90651 5.91666 8.77569 8.85541 22.22673 22.42985 22.50234 22.52411 22.57532 22.63337 22.67971 22.69891 22.74962 31.52499 217.67227 217.76643</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="146">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</array>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5   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">6   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="146">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="146">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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="146">0.74384 1.22400 0.97485 1.00978 1.09512 0.91945 1.80391 1.78121 1.80213 0.22687 0.22896 0.22772 0.94215 0.64964 0.91142 0.94883 0.54497 0.96278 0.74384 1.22401 0.97471 1.01019 1.09029 0.92863 1.78415 1.80079 1.80246 0.22869 0.22733 0.22782 0.68743 0.89982 0.91430 0.60391 0.91466 0.97631 1.15979 0.83025 0.89281 0.75309 0.92207 1.16965 0.82125 -0.10454 0.26336 0.27708 1.17435 0.81390 0.75887 0.40715 0.92440 0.90833 0.77535 -0.13569 -0.29898 0.21559 1.17433 0.81384 0.76012 0.38736 0.88289 0.90420 0.80307 -0.01621 0.03447 0.21355 1.17433 0.81402 0.74900 0.54749 0.89938 0.94661 0.78567 0.05823 0.18258 0.23112 1.17450 0.81384 0.74609 0.70603 0.95080 0.76908 0.81390 0.03056 -0.05438 0.24818 1.17441 0.81404 0.75889 0.53321 0.92256 0.94569 0.73637 0.01278 0.17466 0.23137 1.17449 0.81396 0.74877 0.66533 0.78721 0.92440 0.82371 -0.04154 -0.03066 0.25174 1.17435 0.81404 0.75214 0.53064 0.93655 0.90628 0.78213 0.09640 0.01681 0.21526 1.17440 0.81415 0.75738 0.51615 0.94136 0.91923 0.75104 0.06095 -0.00487 0.24134 1.17444 0.81416 0.77215 0.50457 0.92960 0.90721 0.74034 0.14304 0.15481 0.21701 0.50974 0.22647 0.51405 0.23546 0.50631 0.20930 0.51272 0.25082 0.51523 0.23572</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="17">Cl Cl N C C C C C C C C C H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="17">0.002359 -0.039338 0.015193 0.456747 0.042382 -0.388423 -0.198609 -0.303998 -0.117419 -0.224614 -0.171119 -0.357327 0.263792 0.250482 0.284389 0.236458 0.249046</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">-5.85638902e-01 1.30155196e+00 -5.96573091e-05</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">-1.4885 3.3082 -0.0002</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.6277</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-77.1567 -81.2239 -85.5131</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-7.8362 0.0003 0.0001</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">4.1412 0.0740 -4.2152 -7.8362 0.0003 0.0001</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-130.2001 65.2436 -0.0021 -26.8063 11.0084 0.0005 -26.4236 9.5062 -0.0027 -0.0002</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2168.5228 -1340.9182 -92.6410 -116.6592 0.0363 -85.3198 0.0423 0.0385 0.0480 -600.2764 -420.4101 -258.7582 0.0154 0.0132 -16.5346</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">-1320.1187727</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.134E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.106E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">3.0788919,0.0550179,-3.1339098,-5.8260425,0.0002132,0.0000406</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C9H5Cl2N1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.5856389 1.301552 -0.0000597</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="0.39445982"
                        y3="-3.15924642"
                        z3="0.00022156">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000025498 0.000094447 -0.000000068</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000317137 -0.000056437 0.000000184</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000110517 0.000300651 0.000001140</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000240676 0.000314870 0.000000237</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000238308 -0.000446468 0.000000479</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000588799 -0.000095138 -0.000001047</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000086285 0.000491931 -0.000000891</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000157372 -0.000181569 0.000000059</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000437959 0.000287294 0.000000578</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000324120 -0.000634201 -0.000000252</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000354837 0.000099598 0.000001003</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000046120 -0.000143075 -0.000002272</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000023314 -0.000069902 0.000000347</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000031885 -0.000018712 -0.000000371</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000114088 0.000065266 0.000000227</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000032900 0.000026174 -0.000000121</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000042661 -0.000034729 0.000000765</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="3.78887846"
                        y3="1.20155305"
                        z3="-0.00020554"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.81445493"
                        y3="-1.06471725"
                        z3="0.00011015"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.31616205"
                        y3="0.92314941"
                        z3="-0.00003009"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.54576987"
                        y3="-0.51206721"
                        z3="0.00005837"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.01427053"
                        y3="1.45033278"
                        z3="-0.00010184"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.61154743"
                        y3="-1.36568027"
                        z3="0.00009145"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.47206342"
                        y3="1.77279211"
                        z3="-0.00004488"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.08489379"
                        y3="0.56298858"
                        z3="-0.00008933"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.90767659"
                        y3="-0.85026296"
                        z3="0.00001475"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.74585497"
                        y3="1.20397964"
                        z3="0.00001305"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.86591389"
                        y3="-0.22346349"
                        z3="0.00009182"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.17752126"
                        y3="2.53249747"
                        z3="-0.00018193"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.33811365"
                        y3="2.86037832"
                        z3="-0.00009862"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.77377144"
                        y3="-1.51670608"
                        z3="0.00002727"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.64718059"
                        y3="1.82421457"
                        z3="0.00000534"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.85680596"
                        y3="-0.69274027"
                        z3="0.00011947"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">193.00899999999996</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H5Cl2N/c10-7-4-6-2-1-3-12-9(6)8(11)5-7/h1-5H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,8,12,6,10,4,9,7,5,2,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2/rA:17ClClN2C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;s3s4;s4;s1s5;s4;s2s6;s7s9;s8;s3s11;s6;s8;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2069</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000282962</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">30-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">45</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C9H5Cl2N)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="0.39446"
                        y3="-3.15925"
                        z3="0.00022"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="3.78888"
                        y3="1.20155"
                        z3="-0.00021"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.81446"
                        y3="-1.06472"
                        z3="0.00011"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.31616"
                        y3="0.92315"
                        z3="-0.00003"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.54577"
                        y3="-0.51207"
                        z3="0.00006"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.01427"
                        y3="1.45033"
                        z3="-0.0001"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.61155"
                        y3="-1.36568"
                        z3="0.00009"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.47206"
                        y3="1.77279"
                        z3="-0.00005"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.08489"
                        y3="0.56299"
                        z3="-0.00009"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.90768"
                        y3="-0.85026"
                        z3="0.00002"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.74586"
                        y3="1.20398"
                        z3="0.00001"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.86591"
                        y3="-0.22346"
                        z3="0.00009"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.17752"
                        y3="2.5325"
                        z3="-0.00018"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.33811"
                        y3="2.86038"
                        z3="-0.0001"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.77377"
                        y3="-1.51671"
                        z3="0.00003"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.64718"
                        y3="1.82422"
                        z3="0.00001"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.85681"
                        y3="-0.69274"
                        z3="0.00012"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
               </bondArray>
               <formula concise="C9H5Cl2N"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">193.00899999999996</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/C9H5Cl2N/c10-7-4-6-2-1-3-12-9(6)8(11)5-7/h1-5H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,8,12,6,10,4,9,7,5,2,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2/rA:17ClClN2C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;s3s4;s4;s1s5;s4;s2s6;s7s9;s8;s3s11;s6;s8;s10;s11;s12;/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-2295.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=000282962-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">000282962</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="17">35 35 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="17">34.9688527 34.9688527 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="17">3 3 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="17">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000603 0.000212 0.003844 0.000996</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO YES NO YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.687609e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">781.7874234312</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">146</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">332</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">146</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">50</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">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="0.39446"
                                 y3="-3.159246"
                                 z3="0.000222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="3.788878"
                                 y3="1.201553"
                                 z3="-0.000206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.814455"
                                 y3="-1.064717"
                                 z3="0.00011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.316162"
                                 y3="0.923149"
                                 z3="-0.00003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.54577"
                                 y3="-0.512067"
                                 z3="0.000058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.014271"
                                 y3="1.450333"
                                 z3="-0.000102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.611547"
                                 y3="-1.36568"
                                 z3="0.000091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.472063"
                                 y3="1.772792"
                                 z3="-0.000045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.084894"
                                 y3="0.562989"
                                 z3="-0.000089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.907677"
                                 y3="-0.850263"
                                 z3="0.000015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.745855"
                                 y3="1.20398"
                                 z3="0.000013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.865914"
                                 y3="-0.223463"
                                 z3="0.000092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.177521"
                                 y3="2.532497"
                                 z3="-0.000182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.338114"
                                 y3="2.860378"
                                 z3="-0.000099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.773771"
                                 y3="-1.516706"
                                 z3="0.000027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.647181"
                                 y3="1.824215"
                                 z3="0.000005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.856806"
                                 y3="-0.69274"
                                 z3="0.000119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                        </bondArray>
                        <formula concise="C9H5Cl2N"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">193.00899999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H5Cl2N/c10-7-4-6-2-1-3-12-9(6)8(11)5-7/h1-5H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,8,12,6,10,4,9,7,5,2,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2/rA:17ClClN2C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;s3s4;s4;s1s5;s4;s2s6;s7s9;s8;s3s11;s6;s8;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="153">0.000000 5.526178 0.000000 3.044069 6.044280 0.000000 4.143782 4.114470 2.489276 0.000000 2.809197 4.661080 1.383829 1.453466 0.000000 4.651063 2.785738 3.785124 1.431075 2.506939 0.000000 1.806656 4.084864 2.444599 2.469693 1.438067 2.844664 0.000000 5.273415 5.291863 2.858092 1.434573 2.465482 2.507157 3.767152 0.000000 4.088105 1.819705 4.225441 2.427918 2.841855 1.390544 2.427038 3.757069 0.000000 2.760657 2.783679 3.728305 2.844372 2.476647 2.467978 1.394850 4.278208 1.424320 0.000000 5.375809 6.534733 2.452446 2.445869 2.790196 3.768188 4.227919 1.395024 4.873090 5.086774 0.000000 4.387352 6.805654 1.346579 2.795703 2.338025 4.225805 3.660245 2.434719 5.012884 4.814566 1.432483 0.000000 5.745357 2.930972 4.678875 2.195698 3.498443 1.094408 3.939049 2.756347 2.168476 3.460664 4.142202 4.893330 0.000000 6.263999 5.388668 3.953893 2.190261 3.464274 2.742616 4.654110 1.095804 4.122497 4.929910 2.173796 3.441547 2.536913 0.000000 2.891204 2.901616 4.610435 3.937077 3.468235 3.449516 2.167492 5.371024 2.190818 1.092824 6.153731 5.786063 4.352477 6.005536 0.000000 6.416365 7.462083 3.421230 3.450740 3.882907 4.676422 5.320920 2.175726 5.869189 6.165167 1.094112 2.191658 4.876414 2.530894 7.238120 0.000000 4.914968 7.876854 2.075949 3.891948 3.315962 5.321668 4.518742 3.430138 6.072944 5.766635 2.198126 1.096398 5.978846 4.355279 6.681577 2.525669 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C9H5Cl2N</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-0.595557"
                                 y3="2.919567"
                                 z3="-0.000213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="3.600589"
                                 y3="-0.676403"
                                 z3="0.000215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-2.342221"
                                 y3="0.426471"
                                 z3="-0.000101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.477475"
                                 y3="-1.222533"
                                 z3="0.000039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.988787"
                                 y3="0.138028"
                                 z3="-0.000049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.931386"
                                 y3="-1.473704"
                                 z3="0.000111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.025025"
                                 y3="1.205361"
                                 z3="-0.000082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.440641"
                                 y3="-2.285694"
                                 z3="0.000054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.803466"
                                 y3="-0.390613"
                                 z3="0.000098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.347874"
                                 y3="0.958877"
                                 z3="-0.000006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.802303"
                                 y3="-1.982432"
                                 z3="-0.000004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.204718"
                                 y3="-0.607634"
                                 z3="-0.000083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.307241"
                                 y3="-2.501548"
                                 z3="0.000191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.092416"
                                 y3="-3.324696"
                                 z3="0.000108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.063606"
                                 y3="1.784706"
                                 z3="-0.000018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.561777"
                                 y3="-2.77001"
                                 z3="0.000004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.26931"
                                 y3="-0.345468"
                                 z3="-0.00011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                        </bondArray>
                        <formula concise="C9H5Cl2N"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">193.00899999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H5Cl2N/c10-7-4-6-2-1-3-12-9(6)8(11)5-7/h1-5H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,8,12,6,10,4,9,7,5,2,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2/rA:17ClClN2C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;s3s4;s4;s1s5;s4;s2s6;s7s9;s8;s3s11;s6;s8;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9491311 0.5555368 0.3504277</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= 4095 NPrTT= 20365 LenC2= 3717 LenP2D= 12749.</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= 146 RedAO= T EigKep= 4.89D-04 NBF= 146</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146</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= 140 140 140 140 140 MxSgAt= 17 MxSgA2= 17.</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">-1319.96462535783</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1319.98787694943</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.023251591601</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1320.07084265928</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.082965709855</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1320.06094931100</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.009893348284</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1320.11089375315</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.049944442152</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1320.11824242843</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007348675278</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1320.11865820820</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000415779773</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1320.11870436254</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000046154340</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1320.11870660077</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002238227</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1320.11874854292</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000041942154</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1320.11874793364</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000609286</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1320.11874878175</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000848110</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1320.11874881886</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000037112</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1320.11874882690</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008039</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1320.11874882774</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000842</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1320.11874882782</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000074</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1320.11874882782</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1320.11874882782</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</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">-1320.11874883</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.315571838416e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.679385036945e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.261907026271e+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=59255254.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       84520 IEndB=       84520 NGot=   402653184 MDV=   344986119</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   344986119 LenY=   344964362</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=  10731 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=    17.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     18 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=11111111111111111</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= 402652864 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=59176073.</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= 10731 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 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">51 vectors produced by pass 0 Test12= 8.89D-15 1.85D-09 XBig12= 5.15D+02 1.50D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 51 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">51 vectors produced by pass 1 Test12= 8.89D-15 1.85D-09 XBig12= 9.02D+01 1.76D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">51 vectors produced by pass 2 Test12= 8.89D-15 1.85D-09 XBig12= 9.84D-01 1.57D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">51 vectors produced by pass 3 Test12= 8.89D-15 1.85D-09 XBig12= 1.65D-03 5.44D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">46 vectors produced by pass 4 Test12= 8.89D-15 1.85D-09 XBig12= 4.79D-07 7.20D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">13 vectors produced by pass 5 Test12= 8.89D-15 1.85D-09 XBig12= 7.39D-11 8.51D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 8.89D-15 1.85D-09 XBig12= 1.16D-14 1.59D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.25D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 265 with 54 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 124.08 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">186.178 7.428 141.522 0.006 -0.005 44.551</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">392.161 9.604 305.208 0.013 -0.013 64.696</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">PT531.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-30T18:40:41.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="50">-100.71920 -100.71035 -14.01785 -9.99045 -9.98618 -9.97144 -9.95667 -9.95448 -9.94497 -9.94452 -9.94011 -9.93692 -9.19816 -9.18919 -7.02405 -7.01534 -7.01017 -7.00973 -7.00140 -7.00025 -0.88976 -0.83136 -0.80055 -0.77301 -0.74162 -0.70340 -0.68260 -0.60918 -0.59054 -0.55927 -0.50339 -0.48690 -0.47496 -0.43422 -0.41966 -0.41454 -0.39905 -0.39519 -0.37966 -0.35791 -0.35111 -0.34510 -0.32524 -0.29466 -0.28515 -0.27327 -0.27165 -0.24712 -0.22325 -0.21938</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="96">-0.10767 -0.07416 -0.04370 -0.04194 -0.00298 0.01498 0.09195 0.10022 0.10096 0.11412 0.12571 0.13913 0.14835 0.17965 0.19076 0.20383 0.21708 0.23932 0.24483 0.25330 0.27380 0.28429 0.29522 0.30291 0.31269 0.32472 0.33454 0.33797 0.34584 0.34962 0.35759 0.37102 0.37683 0.38174 0.39773 0.40646 0.41456 0.42867 0.44014 0.44738 0.48817 0.50082 0.51060 0.53876 0.56675 0.58706 0.58764 0.60038 0.62469 0.63541 0.63785 0.66931 0.67222 0.67428 0.71458 0.74007 0.75998 0.79586 0.80587 0.86433 0.87383 0.91289 0.91582 0.95093 0.97311 0.99561 1.03148 1.08274 1.10978 1.13946 1.16181 1.22023 1.25674 1.34865 1.37992 1.46088 5.85785 5.87413 5.88970 5.89389 5.90651 5.91662 8.77567 8.85540 22.22672 22.42984 22.50233 22.52410 22.57531 22.63336 22.67970 22.69891 22.74962 31.52499 217.67226 217.76643</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="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="17">Cl Cl N C C C C C C C C C H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="17">0.002490 -0.039422 0.015266 0.456965 0.042184 -0.388455 -0.198806 -0.304037 -0.117331 -0.224574 -0.171069 -0.357425 0.263804 0.250496 0.284388 0.236465 0.249064</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="12">1 2 3 4 5 6 7 8 9 10 11 12</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="12">Cl Cl N C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="12">0.002490 -0.039422 0.015266 0.456965 0.042184 -0.124651 -0.198806 -0.053541 -0.117331 0.059814 0.065396 -0.108362</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-3.14387792e-01 -1.39212077e+00 5.98637204e-05</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.86177881e+02 7.42812106e+00 1.41522293e+02 5.51215763e-03 -5.18464215e-03 4.45506618e+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">-10.9595 -0.0034 -0.0008 0.0021 7.1894 9.0784 93.4401 125.8681 176.9372</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="45">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="45">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="45">93.4390 125.8666 176.9372 191.9302 200.2168 282.0648 337.7627 383.2357 422.2789 451.0434 508.1843 542.5992 547.9730 596.8911 627.3666 683.6271 795.8315 808.5371 809.1114 846.3770 869.5600 881.8635 942.7673 954.1709 989.5384 1031.4777 1084.0007 1130.0201 1190.2384 1226.4133 1227.1272 1338.2009 1349.1458 1379.4562 1408.9962 1432.6591 1478.8841 1539.4347 1586.0625 1604.7155 3129.9487 3138.1849 3157.5048 3170.4961 3180.9818</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="45">6.1697 7.9947 19.9877 4.3872 9.0376 4.9247 16.8906 12.2901 4.0876 5.2408 4.1651 6.9634 4.1462 7.7674 3.0838 8.4201 1.3029 4.0972 7.3855 7.1046 1.4303 1.5189 1.4372 6.4637 1.3828 2.5402 1.9945 1.5561 1.7559 1.6357 2.3981 4.3643 2.1466 2.5525 3.4919 2.7672 4.3564 7.7480 6.2892 7.4049 1.0888 1.0914 1.0933 1.0994 1.0933</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="45">0.0317 0.0746 0.3687 0.0952 0.2135 0.2309 1.1353 1.0635 0.4295 0.6282 0.6338 1.2079 0.7335 1.6305 0.7151 2.3185 0.4862 1.5781 2.8487 2.9986 0.6372 0.6960 0.7526 3.4673 0.7978 1.5924 1.3808 1.1708 1.4656 1.4495 2.1276 4.6048 2.3020 2.8618 4.0844 3.3463 5.6136 10.8184 9.3215 11.2349 6.2846 6.3326 6.4219 6.5112 6.5181</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="45">0.9236 2.2392 0.5779 1.8693 1.4817 2.2500 3.4288 2.2313 0.5213 4.3707 0.8588 0.5903 7.2171 9.4931 1.1773 38.6913 36.0500 6.8583 44.0972 22.2175 31.3214 35.5131 0.5111 37.8946 1.1974 3.2119 8.4551 7.7093 12.8352 4.4420 24.0699 6.2037 34.5386 8.9674 4.6992 32.0879 62.4120 42.5278 36.0851 21.1670 10.6353 10.5972 1.5661 23.8278 1.1634</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="17">17 17 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="2295">0.00 0.00 -0.10 0.00 0.00 0.17 0.00 0.00 0.28 0.00 0.00 -0.19 0.00 0.00 0.01 0.00 0.00 -0.23 0.00 0.00 -0.04 0.00 0.00 -0.25 0.00 0.00 -0.08 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.31 0.00 0.00 -0.30 0.00 0.00 -0.45 0.00 0.00 -0.03 0.00 0.00 -0.02 0.00 0.00 0.57 0.00 0.00 0.19 0.00 0.00 0.15 0.00 0.00 -0.25 0.00 0.00 -0.16 0.00 0.00 -0.25 0.00 0.00 -0.18 0.00 0.00 -0.22 0.00 0.00 0.16 0.00 0.00 -0.20 0.00 0.00 -0.23 0.00 0.00 0.31 0.00 0.00 0.02 0.00 0.00 -0.06 0.00 0.00 0.32 0.00 0.00 -0.15 0.00 0.00 0.61 0.00 0.00 0.02 0.51 0.06 0.00 -0.04 0.43 0.00 -0.15 -0.12 0.00 -0.12 -0.12 0.00 -0.14 -0.10 0.00 -0.10 -0.16 0.00 -0.09 -0.13 0.00 -0.13 -0.11 0.00 -0.11 -0.14 0.00 -0.13 -0.19 0.00 -0.14 -0.13 0.00 -0.15 -0.13 0.00 -0.13 -0.17 0.00 -0.14 -0.12 0.00 -0.12 -0.20 0.00 -0.13 -0.13 0.00 -0.15 -0.13 0.00 0.00 0.00 0.07 0.00 0.00 0.04 0.00 0.00 0.13 0.00 0.00 0.13 0.00 0.00 0.08 0.00 0.00 0.20 0.00 0.00 -0.13 0.00 0.00 -0.02 0.00 0.00 -0.09 0.00 0.00 -0.38 0.00 0.00 -0.19 0.00 0.00 -0.02 0.00 0.00 0.41 0.00 0.00 -0.06 0.00 0.00 -0.62 0.00 0.00 -0.39 0.00 0.00 -0.01 -0.13 -0.24 0.00 0.11 0.20 0.00 0.14 0.14 0.00 -0.01 -0.10 0.00 0.09 -0.07 0.00 0.02 -0.14 0.00 0.09 -0.11 0.00 -0.19 0.05 0.00 0.04 -0.12 0.00 0.07 -0.11 0.00 -0.16 0.24 0.00 -0.01 0.28 0.00 0.00 -0.14 0.00 -0.37 -0.02 0.00 0.09 -0.14 0.00 -0.25 0.33 0.00 0.03 0.42 0.00 0.00 0.00 -0.04 0.00 0.00 0.06 0.00 0.00 0.10 0.00 0.00 0.09 0.00 0.00 0.24 0.00 0.00 -0.29 0.00 0.00 0.17 0.00 0.00 0.20 0.00 0.00 -0.24 0.00 0.00 -0.05 0.00 0.00 -0.03 0.00 0.00 -0.21 0.00 0.00 -0.48 0.00 0.00 0.33 0.00 0.00 -0.11 0.00 0.00 -0.10 0.00 0.00 -0.54 -0.04 0.09 0.00 0.55 -0.08 0.00 -0.34 -0.03 0.00 -0.11 0.11 0.00 -0.27 0.06 0.00 -0.02 0.06 0.00 -0.12 -0.03 0.00 -0.13 0.09 0.00 0.19 -0.05 0.00 -0.06 -0.07 0.00 -0.18 -0.05 0.00 -0.31 -0.08 0.00 -0.19 0.00 0.00 -0.10 0.10 0.00 -0.17 0.03 0.00 -0.08 -0.14 0.00 -0.33 -0.15 0.00 -0.16 0.41 0.00 0.04 0.03 0.00 0.20 -0.10 0.00 0.03 -0.21 0.00 0.16 -0.08 0.00 0.02 -0.34 0.00 0.04 0.11 0.00 -0.10 -0.13 0.00 -0.06 -0.27 0.00 0.00 -0.18 0.00 -0.08 -0.03 0.00 0.09 0.01 0.00 0.01 -0.35 0.00 -0.18 -0.16 0.00 0.19 -0.34 0.00 -0.16 0.05 0.00 0.13 0.14 0.00 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.21 0.00 0.00 -0.03 0.00 0.00 -0.20 0.00 0.00 -0.06 0.00 0.00 -0.25 0.00 0.00 0.25 0.00 0.00 0.06 0.00 0.00 0.12 0.00 0.00 -0.21 0.00 0.00 0.00 0.00 0.00 -0.11 0.00 0.00 0.64 0.00 0.00 0.40 0.00 0.00 -0.35 0.00 0.00 0.17 -0.04 -0.03 0.00 -0.02 0.04 0.00 -0.10 0.12 0.00 0.00 0.21 0.00 -0.07 0.17 0.00 -0.10 -0.14 0.00 0.03 0.02 0.00 0.20 0.14 0.00 -0.02 -0.25 0.00 -0.01 -0.25 0.00 0.21 0.01 0.00 0.06 -0.03 0.00 -0.38 -0.24 0.00 0.36 0.20 0.00 0.10 -0.35 0.00 0.28 -0.06 0.00 0.01 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.20 0.00 0.00 0.34 0.00 0.00 -0.01 0.00 0.00 -0.04 0.00 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 -0.25 0.00 0.00 0.11 0.00 0.00 -0.09 0.00 0.00 0.18 0.00 0.00 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                        <array dataType="xsd:double" id="a1.20" size="3">-0.000226363 0.000345903 0.000000173</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000198438 -0.000454200 0.000000511</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000602843 -0.000097891 -0.000000962</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000099271 0.000463256 -0.000000886</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000218260 -0.000196454 0.000000112</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000485648 0.000279033 0.000000511</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000346458 -0.000600045 -0.000000347</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000334580 0.000090674 0.000001023</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000096496 -0.000136313 -0.000002387</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000016118 -0.000083852 0.000000351</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000028814 -0.000003647 -0.000000371</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000086435 0.000003937 0.000000268</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000045293 0.000016115 -0.000000113</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000035120 -0.000042626 0.000000805</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="3.788878"
                        y3="1.201553"
                        z3="-0.000206"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.814455"
                        y3="-1.064717"
                        z3="0.00011"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.316162"
                        y3="0.923149"
                        z3="-0.00003"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.54577"
                        y3="-0.512067"
                        z3="0.000058"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.014271"
                        y3="1.450333"
                        z3="-0.000102"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.611547"
                        y3="-1.36568"
                        z3="0.000091"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.472063"
                        y3="1.772792"
                        z3="-0.000045"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.084894"
                        y3="0.562989"
                        z3="-0.000089"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.907677"
                        y3="-0.850263"
                        z3="0.000015"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.745855"
                        y3="1.20398"
                        z3="0.000013"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.865914"
                        y3="-0.223463"
                        z3="0.000092"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.177521"
                        y3="2.532497"
                        z3="-0.000182"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.338114"
                        y3="2.860378"
                        z3="-0.000099"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.773771"
                        y3="-1.516706"
                        z3="0.000027"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.647181"
                        y3="1.824215"
                        z3="0.000005"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.856806"
                        y3="-0.69274"
                        z3="0.000119"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">193.00899999999996</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H5Cl2N/c10-7-4-6-2-1-3-12-9(6)8(11)5-7/h1-5H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,8,12,6,10,4,9,7,5,2,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2/rA:17ClClN2C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;s3s4;s4;s1s5;s4;s2s6;s7s9;s8;s3s11;s6;s8;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
