<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2064</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000298467</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">19-Apr-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="-4.13094"
                        y3="0.54399"
                        z3="-0.00157"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.46958"
                        y3="1.36982"
                        z3="-0.00614"/>
                  <atom elementType="N"
                        id="a3"
                        x3="1.61038"
                        y3="-0.7663"
                        z3="0.00081"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.57599"
                        y3="1.1799"
                        z3="-0.00457"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.22345"
                        y3="-0.44535"
                        z3="0.00032"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.71392"
                        y3="-1.49987"
                        z3="0.00431"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.25725"
                        y3="0.89257"
                        z3="-0.00408"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.67253"
                        y3="0.17448"
                        z3="-0.00246"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.07637"
                        y3="-1.20485"
                        z3="0.00381"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.45449"
                        y3="0.1474"
                        z3="-0.00066"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.03419"
                        y3="-0.45659"
                        z3="-0.00096"/>
                  <atom elementType="H"
                        id="a12"
                        x3="1.83423"
                        y3="-1.7626"
                        z3="0.00395"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.38818"
                        y3="-2.53913"
                        z3="0.00774"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.4345"
                        y3="1.75626"
                        z3="-0.00727"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.82505"
                        y3="-1.99603"
                        z3="0.00677"/>
                  <atom elementType="H"
                        id="a16"
                        x3="4.21611"
                        y3="-1.07259"
                        z3="0.89021"/>
                  <atom elementType="H"
                        id="a17"
                        x3="4.80861"
                        y3="0.33177"
                        z3="-0.0033"/>
                  <atom elementType="H"
                        id="a18"
                        x3="4.21572"
                        y3="-1.07749"
                        z3="-0.88882"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
               </bondArray>
               <formula concise="C7H7ClN2O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">163.54069999999996</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/C7H7ClN2O/c1-5(11)10-6-2-3-7(8)9-4-6/h2-4,10H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,6,9,7,8,5,10,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.2,11.1/rA:18ClO1NN2C3C3C3C3C3C3CHHHHHHH/rB:;;;s3;s5;s4s5;s2s3;s6;s1s4s9;s8;s3;s6;s7;s9;s11;s11;s11;/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-19839.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=000298467.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">000298467</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="18">35 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="18">34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="18">3 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="18">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="18">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="18">1 2 3 3 3 4 4 5 5 6 6 7 8 9 9 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="18">10 8 5 8 12 7 10 6 7 9 13 14 11 10 15 16 17 18</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="18">1.7227 1.2125 1.4236 1.4189 1.0211 1.3497 1.3557 1.4109 1.4217 1.394 1.0891 1.1066 1.5008 1.4041 1.0893 1.0985 1.1051 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 8 7 3 3 6 5 5 9 4 4 5 2 2 3 6 6 10 1 1 4 8 8 8 16 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="28">8 12 12 10 6 7 7 9 13 13 5 14 14 3 11 11 10 15 15 4 9 9 16 17 18 17 18 18</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="28">125.438 115.6922 118.8698 118.1007 118.6041 122.7921 118.6038 119.4157 120.9639 119.6204 122.0542 116.4003 121.5455 121.8963 124.5017 113.602 117.8402 121.2012 120.9586 117.0828 118.9318 123.9854 112.7594 109.6236 112.7545 106.6011 108.1408 106.6005</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="34">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="34">8 8 12 12 5 5 12 12 10 10 7 7 3 3 7 7 3 3 6 6 5 5 13 13 2 2 2 3 3 3 6 6 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="34">5 5 5 5 8 8 8 8 7 7 10 10 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 11 11 11 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="34">6 7 6 7 2 11 2 11 5 14 1 9 9 13 9 13 4 14 4 14 10 15 10 15 16 17 18 16 17 18 1 4 1 4</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="34">-179.9812 0.0221 0.0089 -179.9878 -0.0044 179.9978 -179.9941 0.008 0.0024 -179.9963 -179.9931 -0.0035 -179.9961 0.0031 0.0007 179.9999 179.9956 -0.0058 -0.001 179.9975 -0.0017 179.9973 179.9991 -0.002 118.6106 0.022 -118.5627 -61.3916 -179.9802 61.4351 179.9926 0.0032 -0.0063 -179.9957</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="34">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">90</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">108</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">18</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 3570 NPrTT= 18017 LenC2= 3266 LenP2D= 11429.</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= 132 RedAO= T EigKep= 1.44D-03 NBF= 132</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132</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 90</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="48">0.00756 0.01029 0.01380 0.01411 0.01442 0.01724 0.01900 0.01982 0.02045 0.02086 0.02096 0.02134 0.02246 0.07242 0.07500 0.14196 0.16000 0.16000 0.16000 0.16002 0.16009 0.16395 0.17175 0.22791 0.23151 0.23632 0.24894 0.24999 0.25472 0.28387 0.32070 0.32777 0.33146 0.33846 0.33926 0.34817 0.34876 0.34955 0.40977 0.41861 0.42801 0.44141 0.44677 0.45443 0.48306 0.50766 0.56628 0.93413</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="5">RFO step: Lambda=-2.57021165D-05 EMin= 7.55588381D-03</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00288353 0.00000694 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000509 0.00000115 0.00000115</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="80">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="80">3.44964 2.38745 2.67744 2.65474 1.93430 2.57632 2.52889 2.69074 2.69447 2.65708 2.07341 2.06036 2.88867 2.66886 2.06535 2.09006 2.07707 2.09006 2.24042 2.01978 2.02299 2.07622 2.06423 2.16309 2.05586 2.09458 2.10425 2.08435 2.12653 2.04777 2.10889 2.14888 2.15260 1.98171 2.04545 2.12022 2.11751 2.04676 2.06869 2.16774 1.94090 1.89574 1.94086 1.89808 1.88936 1.89805 -3.14153 0.00008 0.00005 -3.14152 0.00001 -3.14155 -3.14157 0.00005 -0.00001 -3.14159 3.14159 0.00001 -3.14157 0.00003 0.00001 -3.14158 3.14157 -0.00003 0.00000 3.14158 0.00000 3.14159 3.14158 -0.00001 2.08861 0.00047 -2.08760 -1.05302 -3.14115 1.05396 -3.14158 -0.00001 0.00001 3.14158</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="80">0.00121 -0.00170 0.00068 -0.00035 -0.00004 0.00067 -0.00119 -0.00006 -0.00030 0.00028 -0.00017 0.00006 -0.00049 -0.00002 -0.00032 -0.00012 -0.00009 -0.00012 -0.00025 -0.00010 0.00035 0.00026 -0.00009 -0.00006 0.00015 0.00006 -0.00023 0.00017 -0.00044 0.00033 0.00011 -0.00008 -0.00037 0.00045 -0.00036 0.00031 0.00005 0.00055 -0.00087 0.00032 0.00028 -0.00018 0.00028 -0.00009 -0.00021 -0.00009 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 -0.00005 0.00000 0.00005 -0.00005 0.00000 0.00005 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="80">0.00309 0.00027 0.00003 -0.00145 -0.00007 -0.00008 -0.00253 -0.00038 0.00021 -0.00097 -0.00044 0.00057 -0.00115 -0.00101 -0.00040 -0.00045 -0.00005 -0.00045 0.00079 -0.00015 -0.00065 -0.00074 -0.00100 0.00030 0.00070 0.00006 -0.00006 0.00000 -0.00106 0.00060 0.00046 0.00066 -0.00236 0.00171 -0.00158 0.00067 0.00091 -0.00019 -0.00243 0.00262 -0.00089 -0.00029 -0.00089 0.00088 0.00041 0.00088 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00036 0.00001 -0.00034 0.00036 0.00001 -0.00035 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="80">0.00463 -0.00125 0.00161 -0.00061 -0.00002 0.00172 -0.00166 0.00039 -0.00099 0.00149 -0.00017 -0.00032 -0.00060 0.00064 -0.00080 -0.00004 -0.00043 -0.00004 -0.00201 -0.00059 0.00260 0.00171 0.00030 -0.00095 0.00065 0.00056 -0.00176 0.00121 -0.00171 0.00179 -0.00009 -0.00095 -0.00044 0.00139 -0.00125 0.00165 -0.00040 0.00284 -0.00288 0.00005 0.00254 -0.00173 0.00254 -0.00114 -0.00121 -0.00114 -0.00006 -0.00008 -0.00005 -0.00007 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00002 -0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00092 0.00004 0.00101 -0.00090 0.00006 0.00103 0.00002 0.00000 0.00002 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="80">0.00773 -0.00099 0.00164 -0.00206 -0.00008 0.00164 -0.00419 0.00002 -0.00078 0.00052 -0.00061 0.00024 -0.00175 -0.00037 -0.00120 -0.00049 -0.00048 -0.00049 -0.00122 -0.00074 0.00196 0.00097 -0.00070 -0.00065 0.00135 0.00061 -0.00182 0.00120 -0.00277 0.00240 0.00038 -0.00029 -0.00280 0.00309 -0.00282 0.00232 0.00050 0.00265 -0.00531 0.00266 0.00165 -0.00202 0.00164 -0.00026 -0.00080 -0.00026 -0.00008 -0.00010 -0.00005 -0.00007 0.00002 0.00000 -0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00056 0.00005 0.00066 -0.00054 0.00007 0.00068 0.00002 0.00001 0.00002 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="80">3.45737 2.38647 2.67908 2.65267 1.93422 2.57796 2.52470 2.69076 2.69370 2.65760 2.07279 2.06060 2.88692 2.66849 2.06415 2.08957 2.07660 2.08957 2.23921 2.01903 2.02494 2.07719 2.06353 2.16244 2.05721 2.09519 2.10244 2.08556 2.12375 2.05017 2.10927 2.14859 2.14980 1.98480 2.04263 2.12254 2.11802 2.04940 2.06338 2.17040 1.94255 1.89371 1.94250 1.89782 1.88856 1.89780 3.14157 -0.00003 0.00000 3.14159 0.00003 -3.14154 -3.14158 0.00003 0.00000 -3.14158 3.14157 0.00000 -3.14159 0.00001 0.00001 -3.14158 3.14159 -0.00001 0.00000 3.14158 0.00000 3.14159 3.14159 -0.00001 2.08804 0.00052 -2.08694 -1.05356 -3.14109 1.05464 -3.14157 0.00000 0.00003 -3.14159</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.001701 0.000355 0.009271 0.002883</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">-1.901035e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="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 3 4 4 5 5 6 6 7 8 9 9 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="18">10 8 5 8 12 7 10 6 7 9 13 14 11 10 15 16 17 18</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="18">1.8255 1.2634 1.4168 1.4048 1.0236 1.3633 1.3382 1.4239 1.4259 1.4061 1.0972 1.0903 1.5286 1.4123 1.0929 1.106 1.0991 1.106</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="18">-DE/DX =    0.0012|-DE/DX =   -0.0017|-DE/DX =    0.0007|-DE/DX =   -0.0003|-DE/DX =    0.0|-DE/DX =    0.0007|-DE/DX =   -0.0012|-DE/DX =   -0.0001|-DE/DX =   -0.0003|-DE/DX =    0.0003|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =   -0.0005|-DE/DX =    0.0|-DE/DX =   -0.0003|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001</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 8 7 3 3 6 5 5 9 4 4 5 2 2 3 6 6 10 1 1 4 8 8 8 16 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="28">8 12 12 10 6 7 7 9 13 13 5 14 14 3 11 11 10 15 15 4 9 9 16 17 18 17 18 18</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="28">128.3668 115.7246 115.9086 118.9585 118.2718 123.9358 117.7924 120.0104 120.5649 119.4247 121.8409 117.3284 120.8306 123.1216 123.3348 113.5436 117.1956 121.4797 121.3247 117.2705 118.5273 124.2021 111.2054 108.6177 111.2032 108.752 108.2524 108.7505</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">-DE/DX =   -0.0003|-DE/DX =   -0.0001|-DE/DX =    0.0004|-DE/DX =    0.0003|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0002|-DE/DX =   -0.0004|-DE/DX =    0.0003|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0004|-DE/DX =    0.0005|-DE/DX =   -0.0004|-DE/DX =    0.0003|-DE/DX =    0.0|-DE/DX =    0.0006|-DE/DX =   -0.0009|-DE/DX =    0.0003|-DE/DX =    0.0003|-DE/DX =   -0.0002|-DE/DX =    0.0003|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =   -0.0001</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="33">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">8 8 12 12 5 5 12 12 10 10 7 7 3 3 7 7 3 3 6 6 5 5 13 13 2 2 2 3 3 3 6 6 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="33">5 5 5 5 8 8 8 8 7 7 10 10 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 11 11 11 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="33">6 7 6 7 2 11 2 11 5 14 1 9 9 13 9 13 4 14 4 14 10 15 10 15 16 17 18 16 17 18 1 4 1</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="33">180.0034 0.0044 0.003 180.004 0.0006 -179.9974 -179.9989 0.0031 -0.0004 -179.9999 179.9997 0.0007 -179.9988 0.0018 0.0003 -179.9991 179.9989 -0.0016 -0.0001 179.9994 0.0 179.9999 179.9994 -0.0007 119.6683 0.0271 -119.6108 -60.3337 -179.9749 60.3872 -179.9995 -0.0005 0.0006</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-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="-4.130939"
                                 y3="0.543986"
                                 z3="-0.001574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.469575"
                                 y3="1.369822"
                                 z3="-0.00614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.610382"
                                 y3="-0.7663"
                                 z3="0.000811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.575992"
                                 y3="1.179899"
                                 z3="-0.00457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.223446"
                                 y3="-0.445347"
                                 z3="0.000322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.713917"
                                 y3="-1.499868"
                                 z3="0.004305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.257249"
                                 y3="0.892569"
                                 z3="-0.004079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.67253"
                                 y3="0.174478"
                                 z3="-0.002461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.076367"
                                 y3="-1.204849"
                                 z3="0.003811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.454489"
                                 y3="0.147396"
                                 z3="-0.000657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.034186"
                                 y3="-0.456585"
                                 z3="-0.000956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="1.834227"
                                 y3="-1.7626"
                                 z3="0.003952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.388182"
                                 y3="-2.539129"
                                 z3="0.007741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.434504"
                                 y3="1.756262"
                                 z3="-0.007271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.825051"
                                 y3="-1.996025"
                                 z3="0.006772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="4.216108"
                                 y3="-1.072595"
                                 z3="0.890212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="4.80861"
                                 y3="0.331771"
                                 z3="-0.0033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.215715"
                                 y3="-1.077487"
                                 z3="-0.888816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                        </bondArray>
                        <formula concise="C7H7ClN2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">163.54069999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H7ClN2O/c1-5(11)10-6-2-3-7(8)9-4-6/h2-4,10H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,6,9,7,8,5,10,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.2,11.1/rA:18ClO1NN2C3C3C3C3C3C3CHHHHHHH/rB:;;;s3;s5;s4s5;s2s3;s6;s1s4s9;s8;s3;s6;s7;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="132">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="132">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  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  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="132">0.74382 1.22403 0.97447 1.00978 1.09185 0.90956 1.78415 1.80278 1.80188 0.22813 0.22679 0.22760 0.69421 0.92996 0.91015 0.53368 0.92545 0.95534 1.13243 0.85926 0.97205 0.83819 1.32953 1.07827 1.00996 0.41964 0.19921 0.36859 1.15916 0.83111 0.82269 0.75817 0.95975 0.98183 1.17236 0.12530 0.16507 0.49409 1.15975 0.83032 0.88939 0.73530 0.95272 1.14577 0.83360 -0.13150 0.22207 0.27850 1.17437 0.81414 0.76649 0.28321 0.82310 0.95061 0.81083 -0.12352 -0.19231 0.20547 1.17433 0.81412 0.75332 0.51424 0.92626 0.93239 0.77814 0.03942 0.15684 0.24686 1.17438 0.81410 0.76405 0.54665 0.88852 0.94968 0.75897 0.16341 0.18316 0.20989 1.17452 0.81415 0.79650 0.21912 0.90068 0.86223 0.73761 0.05678 0.05340 0.14852 1.17436 0.81413 0.75616 0.48075 0.93570 0.91923 0.77576 0.04190 -0.01483 0.22419 1.17432 0.81416 0.75983 0.56623 0.82370 0.92265 0.84182 -0.03356 0.21491 0.24175 1.17415 0.81429 0.72473 0.72150 0.88637 0.94106 0.93204 0.16656 0.25058 0.20555 0.49748 0.19759 0.51721 0.24447 0.49734 0.18079 0.51237 0.23066 0.50684 0.24830 0.50252 0.22850 0.50683 0.24828</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">3.6320 -6.2718 0.0192</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">7.2476</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-68.3948 -69.8133 -72.1421</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.5472 0.0008 -0.0013</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">1.7219 0.3035 -2.0254 -2.5472 0.0008 -0.0013</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">130.7861 -28.9025 0.1884 23.6029 -37.8922 0.1693 27.6203 1.0987 0.1696 0.0274</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2946.5168 -425.7206 -79.9866 44.3466 0.1552 63.5219 0.5011 0.2419 0.6441 -599.0267 -524.8251 -92.4323 0.2796 0.0294 15.6307</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="-4.263346"
                                 y3="0.507591"
                                 z3="-0.00132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.569916"
                                 y3="1.445588"
                                 z3="-0.006681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.619708"
                                 y3="-0.70065"
                                 z3="0.000728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.631822"
                                 y3="1.168589"
                                 z3="-0.004449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.235433"
                                 y3="-0.398618"
                                 z3="0.000203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.690816"
                                 y3="-1.480041"
                                 z3="0.00417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.290094"
                                 y3="0.926848"
                                 z3="-0.00409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.706432"
                                 y3="0.189606"
                                 z3="-0.002587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.073026"
                                 y3="-1.222123"
                                 z3="0.003767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.477116"
                                 y3="0.131127"
                                 z3="-0.000668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.066846"
                                 y3="-0.507496"
                                 z3="-0.000812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="1.857206"
                                 y3="-1.696298"
                                 z3="0.003946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.33623"
                                 y3="-2.518359"
                                 z3="0.007568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.374267"
                                 y3="1.791346"
                                 z3="-0.007226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.805042"
                                 y3="-2.033696"
                                 z3="0.006756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="4.190476"
                                 y3="-1.141195"
                                 z3="0.897184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="4.854152"
                                 y3="0.259481"
                                 z3="-0.003156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.190154"
                                 y3="-1.146302"
                                 z3="-0.89523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                        </bondArray>
                        <formula concise="C7H7ClN2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">163.54069999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H7ClN2O/c1-5(11)10-6-2-3-7(8)9-4-6/h2-4,10H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,6,9,7,8,5,10,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.2,11.1/rA:18ClO1NN2C3C3C3C3C3C3CHHHHHHH/rB:;;;s3;s5;s4s5;s2s3;s6;s1s4s9;s8;s3;s6;s7;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="171">0.000000 6.897343 0.000000 6.005845 2.347187 0.000000 2.713272 4.210859 3.750538 0.000000 4.589142 2.975055 1.416843 2.437786 0.000000 4.088237 4.380844 2.438439 2.810838 1.423878 0.000000 3.995311 2.906675 2.509207 1.363331 1.425853 2.440034 0.000000 6.977029 1.263386 1.404826 4.447343 2.540050 3.785375 3.085887 0.000000 2.790957 5.354783 3.729374 2.431097 2.450950 1.406067 2.792308 4.983597 0.000000 1.825471 5.215398 4.180409 1.338231 2.763792 2.405567 2.327283 5.183878 1.412301 0.000000 8.391811 2.460766 2.454749 5.940041 3.832960 4.856049 4.586969 1.528620 6.181321 6.575049 0.000000 6.505253 3.221726 1.023588 4.514528 2.077050 2.557183 3.389965 2.068300 3.958732 4.703812 2.509140 0.000000 4.957690 4.915156 2.670170 3.907977 2.195485 1.097199 3.445536 4.073201 2.167187 3.406352 4.840529 2.342426 0.000000 4.812018 2.222706 2.785899 2.100530 2.194372 3.440422 1.090294 2.829238 3.882056 3.299508 4.349696 3.789841 4.367903 0.000000 2.929992 6.402794 4.621198 3.410454 3.452247 2.185519 3.884572 5.943022 1.092935 2.189531 7.039332 4.674442 2.515936 4.973846 0.000000 8.659845 3.183494 2.757999 6.328286 4.122907 4.973862 5.016434 2.187008 6.327416 6.847023 1.106010 2.559329 4.814464 4.897061 7.108213 0.000000 9.120873 2.573829 3.373943 6.549377 4.665369 5.811425 5.187355 2.148856 7.083854 7.332391 1.099140 3.578660 5.886983 4.734553 7.995124 1.792476 0.000000 8.660029 3.183173 2.758358 6.328319 4.123185 4.974352 5.016444 2.186983 6.327825 6.847230 1.106012 2.560012 4.815157 4.896869 7.108715 1.792422 1.792461 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.4347101 0.3971822 0.3568275</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= 127 127 127 127 127 MxSgAt= 18 MxSgA2= 18.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="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= 3570 NPrTT= 18017 LenC2= 3257 LenP2D= 11357.</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= 132 RedAO= T EigKep= 1.48D-03 NBF= 132</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132</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= 127 127 127 127 127 MxSgAt= 18 MxSgA2= 18.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-914.845959620476</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-914.781936514779</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.064023105697</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-914.997481869085</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.215545354306</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-915.008039596955</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010557727870</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-915.058871100396</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.050831503441</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-915.062052087920</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003180987524</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-915.062429456826</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000377368906</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-915.062483272825</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000053815998</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-915.062488782340</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005509515</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-915.062551757737</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000062975397</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-915.062551588950</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000168786</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-915.062551742038</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000153088</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-915.062551900139</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000158101</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-915.062551914577</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014438</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-915.062551915749</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001172</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-915.062551915790</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000042</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-915.062551915790</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-915.062551915799</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000009</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">-915.062551916</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">9.121393768739e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.427569363525e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.638506410388e+02</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=39779725.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       72442 IEndB=       72442 NGot=   402653184 MDV=   364049712</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   364049712 LenY=   364031847</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=   8778 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.42895699e+00 -2.46749742e+00 7.54383149e-03</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="18">17 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.043649544 0.010468590 -0.000018971</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004757068 0.070966849 -0.000221170</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003355744 0.005355194 -0.000009258</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013205049 -0.005460137 0.000031133</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014713437 0.000441723 -0.000011068</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003093694 -0.001970212 0.000003852</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010708822 0.012494607 -0.000045330</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003468987 -0.067911367 0.000214326</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005100680 -0.003129264 0.000016524</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.035463962 0.002347525 -0.000033392</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020422654 0.001073761 -0.000012527</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003074231 -0.000528842 0.000001035</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002233865 -0.004595929 0.000014106</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006622135 -0.010471403 0.000037465</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002054960 -0.001569649 0.000006949</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001866675 -0.003801206 0.003498924</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003764330 0.000105933 0.000000106</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001865494 -0.003816173 -0.003472704</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.070966849</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.016347320</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-915.072334918865</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-915.072440645297</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000105726432</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-915.072390688946</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000049956352</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-915.072478957305</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000088268360</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-915.072482018207</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003060902</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-915.072545728925</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000063710718</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-915.072545528102</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000200823</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-915.072545729442</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000201339</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-915.072545860949</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000131508</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-915.072545885481</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000024532</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-915.072545886723</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001242</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-915.072545886815</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000093</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-915.072545886817</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-915.072545886831</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-915.072545887</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.116660846073e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.407806934328e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.541956658546e+02</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=39779725.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       72442 IEndB=       72442 NGot=   402653184 MDV=   364049712</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   364049712 LenY=   364031847</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=   8778 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="132">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="132">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</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT327.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-19T02:20:48.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">Cl O N N C C C C C C C H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">0.026366 -0.207131 -0.469528 0.084089 0.487616 -0.335920 -0.452808 0.236494 -0.107351 -0.325812 -0.816838 0.304937 0.238324 0.321873 0.256966 0.244862 0.268973 0.244890</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                           <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="132">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="132">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  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  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="132">0.74384 1.22400 0.97476 1.01019 1.09183 0.91600 1.78274 1.80260 1.80200 0.22885 0.22721 0.22791 0.66836 0.92285 0.90782 0.57316 0.94946 0.97477 1.13253 0.85918 0.97552 0.86274 1.32903 1.03771 1.00798 0.43798 0.21546 0.38116 1.15915 0.83112 0.82391 0.74847 0.96441 0.98583 1.16984 0.10939 0.16553 0.48565 1.15971 0.83037 0.88681 0.73052 0.95090 1.15189 0.83695 -0.12413 0.21074 0.28011 1.17437 0.81416 0.76654 0.28712 0.82099 0.94942 0.80877 -0.12538 -0.19046 0.20517 1.17437 0.81414 0.75344 0.52574 0.91982 0.92622 0.77415 0.04004 0.15342 0.25010 1.17439 0.81411 0.76494 0.53612 0.87696 0.95307 0.76282 0.17418 0.17737 0.20985 1.17459 0.81418 0.79503 0.25065 0.88484 0.85308 0.72623 0.07998 0.04483 0.16215 1.17439 0.81414 0.75765 0.49168 0.92853 0.91883 0.76949 0.03199 -0.01193 0.22445 1.17441 0.81419 0.75360 0.60010 0.79574 0.91234 0.82978 -0.02409 0.19996 0.23480 1.17418 0.81431 0.72466 0.72786 0.88036 0.93391 0.92665 0.17071 0.24372 0.19922 0.49667 0.19274 0.51354 0.25179 0.50489 0.17113 0.50976 0.23070 0.50447 0.25602 0.50423 0.22167 0.50446 0.25598</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">Cl O N N C C C C C C C H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">-0.028359 -0.239292 -0.443306 0.086130 0.489301 -0.331425 -0.443803 0.214438 -0.099219 -0.290820 -0.795588 0.310583 0.234669 0.323974 0.259537 0.239519 0.274100 0.239563</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.48925296e+00 -2.58269278e+00 8.04898996e-03</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">3.7853 -6.5645 0.0205</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">7.5777</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-72.1921 -69.9800 -72.4484</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.4097 0.0061 -0.0004</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-0.6519 1.5602 -0.9083 -3.4097 0.0061 -0.0004</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">140.8893 -30.2439 0.1946 22.6799 -42.9069 0.1896 28.9465 0.4649 0.1717 0.0394</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3140.7353 -429.8878 -80.6660 36.0713 0.2290 56.7242 0.5152 0.2980 0.6492 -628.0500 -550.2084 -92.8848 0.3061 0.0614 13.7356</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">-915.0725459</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.142E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">6.548E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-0.4846934,1.1599641,-0.6752707,-2.5350463,0.0045531,-0.0003222</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C7H7Cl1N2O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.489253 -2.5826928 0.008049</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="-4.26334604"
                        y3="0.50759104"
                        z3="-0.00132022">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.001265037 -0.000141860 0.000001366</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000310267 -0.001682567 0.000005454</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.001177354 0.000000708 0.000001673</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.001325061 -0.001311665 0.000004609</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.001047470 0.000326290 -0.000002555</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000204114 -0.000005452 -0.000000226</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000993409 0.000121796 0.000000583</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000203756 0.001158334 -0.000005289</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.001014770 -0.000616759 0.000002556</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.002445472 0.001352281 -0.000005370</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000650199 0.000296954 -0.000000200</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000241175 -0.000015132 0.000000467</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000121294 0.000223035 -0.000001511</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000121274 -0.000017003 0.000000582</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000115453 0.000327775 -0.000001884</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000175128 0.000011695 -0.000163661</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000091306 -0.000042187 0.000000642</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000175008 0.000013756 0.000162765</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="2.56991595"
                        y3="1.44558814"
                        z3="-0.00668103"/>
                  <atom elementType="N"
                        id="a3"
                        x3="1.61970837"
                        y3="-0.70064994"
                        z3="0.00072782"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.63182219"
                        y3="1.16858903"
                        z3="-0.00444883"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.23543258"
                        y3="-0.39861767"
                        z3="0.0002033"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.69081605"
                        y3="-1.48004124"
                        z3="0.00417041"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.29009439"
                        y3="0.92684837"
                        z3="-0.00409029"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.70643233"
                        y3="0.18960571"
                        z3="-0.0025873"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.07302573"
                        y3="-1.22212315"
                        z3="0.00376705"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.47711561"
                        y3="0.13112688"
                        z3="-0.00066761"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.06684575"
                        y3="-0.50749578"
                        z3="-0.00081248"/>
                  <atom elementType="H"
                        id="a12"
                        x3="1.85720579"
                        y3="-1.69629849"
                        z3="0.00394551"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.33623019"
                        y3="-2.51835861"
                        z3="0.0075681"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.37426704"
                        y3="1.79134589"
                        z3="-0.0072261"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.80504247"
                        y3="-2.03369568"
                        z3="0.00675565"/>
                  <atom elementType="H"
                        id="a16"
                        x3="4.19047588"
                        y3="-1.14119484"
                        z3="0.89718444"/>
                  <atom elementType="H"
                        id="a17"
                        x3="4.85415175"
                        y3="0.25948076"
                        z3="-0.00315605"/>
                  <atom elementType="H"
                        id="a18"
                        x3="4.19015422"
                        y3="-1.14630241"
                        z3="-0.89523038"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">163.54069999999996</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C7H7ClN2O/c1-5(11)10-6-2-3-7(8)9-4-6/h2-4,10H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,6,9,7,8,5,10,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.2,11.1/rA:18ClO1NN2C3C3C3C3C3C3CHHHHHHH/rB:;;;s3;s5;s4s5;s2s3;s6;s1s4s9;s8;s3;s6;s7;s9;s11;s11;s11;/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-KIMIK2064</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000298467</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">19-Apr-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">48</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C7H7ClN2O)]</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="-4.26335"
                        y3="0.50759"
                        z3="-0.00132"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.56992"
                        y3="1.44559"
                        z3="-0.00668"/>
                  <atom elementType="N"
                        id="a3"
                        x3="1.61971"
                        y3="-0.70065"
                        z3="0.00073"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.63182"
                        y3="1.16859"
                        z3="-0.00445"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.23543"
                        y3="-0.39862"
                        z3="0.0002"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.69082"
                        y3="-1.48004"
                        z3="0.00417"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.29009"
                        y3="0.92685"
                        z3="-0.00409"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.70643"
                        y3="0.18961"
                        z3="-0.00259"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.07303"
                        y3="-1.22212"
                        z3="0.00377"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.47712"
                        y3="0.13113"
                        z3="-0.00067"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.06685"
                        y3="-0.5075"
                        z3="-0.00081"/>
                  <atom elementType="H"
                        id="a12"
                        x3="1.85721"
                        y3="-1.6963"
                        z3="0.00395"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.33623"
                        y3="-2.51836"
                        z3="0.00757"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.37427"
                        y3="1.79135"
                        z3="-0.00723"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.80504"
                        y3="-2.0337"
                        z3="0.00676"/>
                  <atom elementType="H"
                        id="a16"
                        x3="4.19048"
                        y3="-1.14119"
                        z3="0.89718"/>
                  <atom elementType="H"
                        id="a17"
                        x3="4.85415"
                        y3="0.25948"
                        z3="-0.00316"/>
                  <atom elementType="H"
                        id="a18"
                        x3="4.19015"
                        y3="-1.1463"
                        z3="-0.89523"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
               </bondArray>
               <formula concise="C7H7ClN2O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">163.54069999999996</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/C7H7ClN2O/c1-5(11)10-6-2-3-7(8)9-4-6/h2-4,10H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,6,9,7,8,5,10,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.2,11.1/rA:18ClO1NN2C3C3C3C3C3C3CHHHHHHH/rB:;;;s3;s5;s4s5;s2s3;s6;s1s4s9;s8;s3;s6;s7;s9;s11;s11;s11;/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-20186.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=000298467-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">000298467</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="18">35 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="18">34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="18">3 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="18">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.002378 0.000647 0.008003 0.003203</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO NO NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.239089e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">626.8726510817</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">132</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">304</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">132</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">44</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-4.263346"
                                 y3="0.507591"
                                 z3="-0.00132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.569916"
                                 y3="1.445588"
                                 z3="-0.006681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.619708"
                                 y3="-0.70065"
                                 z3="0.000728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.631822"
                                 y3="1.168589"
                                 z3="-0.004449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.235433"
                                 y3="-0.398618"
                                 z3="0.000203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.690816"
                                 y3="-1.480041"
                                 z3="0.00417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.290094"
                                 y3="0.926848"
                                 z3="-0.00409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.706432"
                                 y3="0.189606"
                                 z3="-0.002587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.073026"
                                 y3="-1.222123"
                                 z3="0.003767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.477116"
                                 y3="0.131127"
                                 z3="-0.000668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.066846"
                                 y3="-0.507496"
                                 z3="-0.000812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="1.857206"
                                 y3="-1.696298"
                                 z3="0.003946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.33623"
                                 y3="-2.518359"
                                 z3="0.007568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.374267"
                                 y3="1.791346"
                                 z3="-0.007226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.805042"
                                 y3="-2.033696"
                                 z3="0.006756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="4.190476"
                                 y3="-1.141195"
                                 z3="0.897184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="4.854152"
                                 y3="0.259481"
                                 z3="-0.003156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.190154"
                                 y3="-1.146302"
                                 z3="-0.89523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                        </bondArray>
                        <formula concise="C7H7ClN2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">163.54069999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H7ClN2O/c1-5(11)10-6-2-3-7(8)9-4-6/h2-4,10H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,6,9,7,8,5,10,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.2,11.1/rA:18ClO1NN2C3C3C3C3C3C3CHHHHHHH/rB:;;;s3;s5;s4s5;s2s3;s6;s1s4s9;s8;s3;s6;s7;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="171">0.000000 6.897343 0.000000 6.005845 2.347187 0.000000 2.713272 4.210859 3.750537 0.000000 4.589143 2.975055 1.416842 2.437786 0.000000 4.088237 4.380844 2.438439 2.810838 1.423878 0.000000 3.995312 2.906674 2.509206 1.363332 1.425853 2.440033 0.000000 6.977028 1.263386 1.404826 4.447343 2.540049 3.785375 3.085887 0.000000 2.790956 5.354783 3.729374 2.431097 2.450950 1.406068 2.792308 4.983597 0.000000 1.825471 5.215398 4.180409 1.338232 2.763793 2.405567 2.327284 5.183878 1.412301 0.000000 8.391812 2.460766 2.454750 5.940041 3.832960 4.856049 4.586968 1.528620 6.181322 6.575050 0.000000 6.505253 3.221726 1.023587 4.514528 2.077050 2.557183 3.389964 2.068299 3.958733 4.703812 2.509140 0.000000 4.957690 4.915157 2.670170 3.907978 2.195485 1.097200 3.445536 4.073201 2.167188 3.406352 4.840529 2.342426 0.000000 4.812018 2.222706 2.785899 2.100530 2.194373 3.440422 1.090295 2.829238 3.882056 3.299508 4.349696 3.789841 4.367904 0.000000 2.929992 6.402794 4.621197 3.410455 3.452247 2.185519 3.884572 5.943022 1.092935 2.189532 7.039332 4.674441 2.515936 4.973846 0.000000 8.659845 3.183494 2.758000 6.328286 4.122907 4.973862 5.016433 2.187008 6.327417 6.847023 1.106009 2.559328 4.814464 4.897061 7.108213 0.000000 9.120873 2.573829 3.373943 6.549377 4.665369 5.811425 5.187354 2.148856 7.083854 7.332392 1.099141 3.578660 5.886984 4.734553 7.995124 1.792476 0.000000 8.660029 3.183172 2.758358 6.328319 4.123184 4.974351 5.016443 2.186983 6.327825 6.847230 1.106012 2.560012 4.815157 4.896868 7.108714 1.792421 1.792461 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C7H7ClN2O</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="-3.929261"
                                 y3="-0.316718"
                                 z3="0.000012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.860421"
                                 y3="-1.530617"
                                 z3="-0.000091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.997888"
                                 y3="0.652345"
                                 z3="0.000007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.326657"
                                 y3="-1.083723"
                                 z3="0.000033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.602519"
                                 y3="0.406606"
                                 z3="-0.000008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.279187"
                                 y3="1.52465"
                                 z3="-0.000041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.023758"
                                 y3="-0.896503"
                                 z3="0.000027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.047676"
                                 y3="-0.281186"
                                 z3="-0.000028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.670706"
                                 y3="1.322906"
                                 z3="-0.000031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.129254"
                                 y3="-0.012882"
                                 z3="0.000012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.435199"
                                 y3="0.360268"
                                 z3="0.000068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="2.275502"
                                 y3="1.637566"
                                 z3="0.00004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.117147"
                                 y3="2.547766"
                                 z3="-0.000084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.652573"
                                 y3="-1.787196"
                                 z3="0.000043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.369263"
                                 y3="2.163456"
                                 z3="-0.000054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="4.584201"
                                 y3="0.991454"
                                 z3="-0.895844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="5.190806"
                                 y3="-0.43796"
                                 z3="-0.000423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.584452"
                                 y3="0.99055"
                                 z3="0.896577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                        </bondArray>
                        <formula concise="C7H7ClN2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">163.54069999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H7ClN2O/c1-5(11)10-6-2-3-7(8)9-4-6/h2-4,10H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,6,9,7,8,5,10,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.2,11.1/rA:18ClO1NN2C3C3C3C3C3C3CHHHHHHH/rB:;;;s3;s5;s4s5;s2s3;s6;s1s4s9;s8;s3;s6;s7;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.4347105 0.3971822 0.3568275</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= 3570 NPrTT= 18017 LenC2= 3257 LenP2D= 11357.</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= 132 RedAO= T EigKep= 1.48D-03 NBF= 132</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132</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= 127 127 127 127 127 MxSgAt= 18 MxSgA2= 18.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-914.859102874485</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-914.681658821597</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.177444052888</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-914.998987849026</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.317329027429</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-915.026911528519</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.027923679493</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-915.067889234787</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.040977706268</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-915.071866437034</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003977202246</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-915.072381471897</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000515034863</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-915.072440310745</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000058838848</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-915.072451170753</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010860008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-915.072518528260</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000067357507</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-915.072518240690</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000287570</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-915.072518686044</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000445354</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-915.072518745339</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000059294</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-915.072518785424</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000040086</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-915.072518786445</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-915.072518786512</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000067</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-915.072518786528</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-915.072518786520</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000008</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">-915.072518787</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">9.116661650295e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.407807182699e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.541958478015e+02</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=39779941.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       72658 IEndB=       72658 NGot=   402653184 MDV=   364049496</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   364049496 LenY=   364031631</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=   8778 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    18.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     19 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 402652868 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=39712815.</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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">54 vectors produced by pass 0 Test12= 6.79D-15 1.75D-09 XBig12= 3.55D+02 1.13D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 54 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">54 vectors produced by pass 1 Test12= 6.79D-15 1.75D-09 XBig12= 7.73D+01 2.11D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">54 vectors produced by pass 2 Test12= 6.79D-15 1.75D-09 XBig12= 6.54D-01 1.72D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">54 vectors produced by pass 3 Test12= 6.79D-15 1.75D-09 XBig12= 1.09D-03 5.70D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">44 vectors produced by pass 4 Test12= 6.79D-15 1.75D-09 XBig12= 2.31D-07 5.87D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">11 vectors produced by pass 5 Test12= 6.79D-15 1.75D-09 XBig12= 2.18D-11 5.88D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 6.79D-15 1.75D-09 XBig12= 1.95D-15 8.26D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 273 with 57 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 105.03 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">174.030 -1.121 96.327 0.001 0.000 44.730</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">298.886 -9.615 219.022 0.000 0.000 65.510</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">PT448S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-19T02:22:46.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="44">-100.70019 -18.75966 -14.06766 -14.02081 -10.03021 -9.99776 -9.98424 -9.95170 -9.94921 -9.94361 -9.92254 -9.17923 -7.00497 -6.99153 -6.99072 -0.97376 -0.90309 -0.88154 -0.77628 -0.75800 -0.71174 -0.67626 -0.61548 -0.58870 -0.55479 -0.51352 -0.46342 -0.45805 -0.44165 -0.42824 -0.41383 -0.39279 -0.38448 -0.38133 -0.36508 -0.35777 -0.35708 -0.31325 -0.28013 -0.26763 -0.26726 -0.23110 -0.22008 -0.21753</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="88">-0.08073 -0.07466 -0.02864 -0.01377 0.02687 0.07162 0.07475 0.09030 0.10945 0.11651 0.14192 0.14606 0.16213 0.16311 0.18213 0.19559 0.22007 0.22446 0.23301 0.24726 0.24782 0.27688 0.28478 0.28509 0.29751 0.31761 0.32158 0.33976 0.35044 0.35340 0.36358 0.38456 0.38661 0.38829 0.38883 0.43907 0.44175 0.47728 0.48619 0.49927 0.55356 0.55384 0.57703 0.60677 0.62324 0.62804 0.65178 0.67505 0.69517 0.71608 0.72921 0.74852 0.75530 0.80007 0.83122 0.83848 0.87414 0.90275 0.92796 0.95812 0.97251 1.00760 1.03292 1.05441 1.11022 1.11385 1.17245 1.20674 1.30035 1.32543 1.39063 1.44963 1.63360 5.87761 5.90079 5.91243 8.80839 22.27919 22.38907 22.45967 22.55330 22.59150 22.60711 22.69450 31.46794 31.50936 41.51909 217.70958</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="18">Cl O N N C C C C C C C H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="18">-0.028375 -0.239345 -0.443399 0.086095 0.489411 -0.331416 -0.443820 0.214532 -0.099277 -0.290781 -0.795585 0.310598 0.234667 0.323980 0.259541 0.239513 0.274103 0.239556</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="11">1 2 3 4 5 6 7 8 9 10 11</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="11">Cl O N N C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="11">-0.028375 -0.239345 -0.132800 0.086095 0.489411 -0.096749 -0.119840 0.214532 0.160265 -0.290781 -0.042413</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.59255452e+00 2.52028039e+00 9.08362871e-05</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.74029761e+02 -1.12109860e+00 9.63267006e+01 8.03464619e-04 1.88470328e-05 4.47303026e+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">-55.2201 -6.8263 -0.0019 -0.0015 0.0013 2.2249 20.8456 59.4666 71.2023</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="48">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="48">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="48">-55.0682 59.4622 71.1180 135.1570 146.6378 256.6455 284.8996 338.7719 364.6465 416.4470 420.2534 516.4859 562.1087 586.0691 610.7577 637.9509 696.6519 739.6197 819.5441 827.1388 927.5118 940.8813 951.0739 972.5048 994.0493 1033.1906 1087.8665 1147.3682 1217.9351 1257.8807 1272.0690 1326.8980 1353.0922 1377.1112 1442.3742 1452.8835 1467.7870 1489.1695 1559.8024 1586.2852 1636.5368 2986.9657 3072.4314 3124.7054 3137.8195 3176.9202 3205.6112 3513.9556</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="48">1.0788 5.3712 5.1074 6.4564 4.8429 10.2565 4.9805 4.7653 5.5471 3.4877 5.9997 3.1429 4.7652 3.0037 8.1672 1.1985 6.2842 4.3709 5.7686 1.5002 6.6823 1.3776 1.3586 2.2629 2.1500 1.6641 3.3326 1.4053 3.1734 2.0649 1.5092 6.7304 2.7480 1.2353 1.3795 1.8199 1.0466 2.2317 4.0236 5.9623 5.1548 1.0384 1.0985 1.0912 1.0980 1.0965 1.0940 1.0766</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="48">0.0019 0.0112 0.0152 0.0695 0.0614 0.3980 0.2382 0.3222 0.4346 0.3564 0.6243 0.4940 0.8871 0.6079 1.7950 0.2874 1.7969 1.4088 2.2828 0.6047 3.3870 0.7185 0.7241 1.2609 1.2517 1.0466 2.3237 1.0900 2.7735 1.9250 1.4389 6.9818 2.9643 1.3803 1.6910 2.2634 1.3285 2.9159 5.7677 8.8394 8.1342 5.4586 6.1094 6.2773 6.3693 6.5205 6.6233 7.8323</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="48">0.0021 0.0140 4.0496 2.6564 0.0002 0.6709 4.0260 0.0055 1.2304 5.7469 31.2973 16.7544 0.0748 0.2062 4.1290 69.9460 28.2063 5.0023 7.3447 59.3210 3.3527 15.1916 3.3882 25.6949 20.3823 8.1292 85.6148 40.4110 56.4475 16.7752 8.1360 66.6559 115.9939 52.9281 39.4265 289.9030 20.9672 337.3420 51.9097 8.0386 135.2333 6.8564 13.5477 12.3459 5.8676 2.7600 2.7568 11.1812</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="18">17 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="2592">0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 -0.05 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.00 -0.08 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 -0.01 -0.15 0.48 0.35 0.00 0.00 -0.49 0.15 -0.48 0.35 0.00 0.00 0.19 0.00 0.00 0.09 0.00 0.00 -0.12 0.00 0.00 -0.22 0.00 0.00 -0.18 0.00 0.00 -0.08 0.00 0.00 -0.29 0.00 0.00 0.07 0.00 0.00 -0.02 0.00 0.00 -0.06 0.00 0.00 0.26 0.00 0.00 -0.11 0.00 0.00 -0.02 0.00 0.00 -0.41 0.00 0.00 0.08 0.19 -0.17 0.17 0.00 0.00 0.56 -0.19 0.17 0.17 0.00 0.00 -0.06 0.00 0.00 0.36 0.00 0.00 -0.11 0.00 0.00 -0.13 0.00 0.00 -0.01 0.00 0.00 0.17 0.00 0.00 -0.13 0.00 0.00 0.03 0.00 0.00 0.19 0.00 0.00 0.01 0.00 0.00 -0.25 0.00 0.00 -0.29 0.00 0.00 0.30 0.00 0.00 -0.21 0.00 0.00 0.33 -0.17 -0.01 -0.28 0.00 0.00 -0.37 0.17 0.01 -0.28 -0.08 0.18 0.00 0.30 0.00 0.00 -0.03 -0.13 0.00 -0.10 -0.09 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               <property>
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                  <array dataType="xsd:double" dictRef="cc:forces" size="54">0.00125603 0.00011330 -0.00000041 -0.00027822 0.00169050 -0.00000523 -0.00113517 -0.00005016 -0.00000072 0.00128817 0.00133612 -0.00000442 0.00104329 -0.00027276 0.00000210 -0.00025247 0.00000281 -0.00000049 -0.00094177 -0.00012632 0.00000050 0.00016593 -0.00119214 0.00000509 0.00094018 0.00067566 -0.00000221 -0.00237762 -0.00137359 0.00000400 0.00065050 -0.00027677 0.00000043 0.00021524 0.00003977 -0.00000043 -0.00007373 -0.00024886 0.00000138 -0.00013534 -0.00000078 -0.00000009 -0.00011619 -0.00033451 0.00000108 -0.00017211 -0.00001458 0.00017136 0.00009397 0.00004902 -0.00000043 -0.00017068 -0.00001671 -0.00017152</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-4.263346"
                        y3="0.507591"
                        z3="-0.00132">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.001256025 -0.000113296 0.000000412</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000278221 -0.001690496 0.000005231</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.001135169 0.000050158 0.000000718</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.001288171 -0.001336121 0.000004424</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.001043294 0.000272762 -0.000002102</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000252466 -0.000002811 0.000000487</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000941771 0.000126325 -0.000000504</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000165926 0.001192136 -0.000005092</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000940176 -0.000675662 0.000002212</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.002377621 0.001373585 -0.000004000</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000650505 0.000276768 -0.000000430</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000215235 -0.000039767 0.000000430</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000073734 0.000248865 -0.000001380</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000135339 0.000000779 0.000000088</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000116191 0.000334510 -0.000001081</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000172111 0.000014577 -0.000171361</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000093968 -0.000049021 0.000000427</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000170678 0.000016709 0.000171520</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="2.569916"
                        y3="1.445588"
                        z3="-0.006681"/>
                  <atom elementType="N"
                        id="a3"
                        x3="1.619708"
                        y3="-0.70065"
                        z3="0.000728"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.631822"
                        y3="1.168589"
                        z3="-0.004449"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.235433"
                        y3="-0.398618"
                        z3="0.000203"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.690816"
                        y3="-1.480041"
                        z3="0.00417"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.290094"
                        y3="0.926848"
                        z3="-0.00409"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.706432"
                        y3="0.189606"
                        z3="-0.002587"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.073026"
                        y3="-1.222123"
                        z3="0.003767"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.477116"
                        y3="0.131127"
                        z3="-0.000668"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.066846"
                        y3="-0.507496"
                        z3="-0.000812"/>
                  <atom elementType="H"
                        id="a12"
                        x3="1.857206"
                        y3="-1.696298"
                        z3="0.003946"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.33623"
                        y3="-2.518359"
                        z3="0.007568"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.374267"
                        y3="1.791346"
                        z3="-0.007226"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.805042"
                        y3="-2.033696"
                        z3="0.006756"/>
                  <atom elementType="H"
                        id="a16"
                        x3="4.190476"
                        y3="-1.141195"
                        z3="0.897184"/>
                  <atom elementType="H"
                        id="a17"
                        x3="4.854152"
                        y3="0.259481"
                        z3="-0.003156"/>
                  <atom elementType="H"
                        id="a18"
                        x3="4.190154"
                        y3="-1.146302"
                        z3="-0.89523"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">163.54069999999996</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C7H7ClN2O/c1-5(11)10-6-2-3-7(8)9-4-6/h2-4,10H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,6,9,7,8,5,10,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.2,11.1/rA:18ClO1NN2C3C3C3C3C3C3CHHHHHHH/rB:;;;s3;s5;s4s5;s2s3;s6;s1s4s9;s8;s3;s6;s7;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
