<?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-KIMIK2028</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000069681</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">6-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="3.4907"
                        y3="-0.7027"
                        z3="-0.0005"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-2.1301"
                        y3="0.7996"
                        z3="0.0001"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-2.7777"
                        y3="-0.3776"
                        z3="-0.0003"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.5087"
                        y3="-0.6771"
                        z3="0.0000"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.7657"
                        y3="0.6894"
                        z3="0.0000"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.8221"
                        y3="-1.1271"
                        z3="0.0004"/>
                  <atom elementType="C" id="a7" x3="0.2440" y3="1.6542" z3="0.0001"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.7881"
                        y3="-1.2735"
                        z3="-0.0001"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.8499"
                        y3="-0.1759"
                        z3="0.0005"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.5637"
                        y3="1.1907"
                        z3="-0.0002"/>
                  <atom elementType="H"
                        id="a11"
                        x3="1.0415"
                        y3="-2.1910"
                        z3="0.0004"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.0196"
                        y3="2.7150"
                        z3="-0.0001"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-2.0387"
                        y3="-2.3250"
                        z3="-0.0002"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.6818"
                        y3="1.6485"
                        z3="0.0002"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.3704"
                        y3="1.9208"
                        z3="-0.0005"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
               </bondArray>
               <formula concise="C 7 H 5 Cl 1 N 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">147.54129999999998</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/C7H5ClN2/c8-6-1-2-7-5(3-6)4-9-10-7/h1-4,10H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,7,6,8,4,9,5,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2/rA:15ClNN2C3C3C3C3C3C3C3HHHHH/rB:;s2;;s2s4;s4;s5;s3s4;s1s6;s7s9;s6;s7;s8;s2;s10;/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-12648.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=000069681.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000069681</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="15">35 14 14 12 12 12 12 12 12 12 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="15">34.9688527 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="15">3 2 2 0 0 0 0 0 0 0 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="15">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="16">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="16">1 2 2 2 3 4 4 4 5 6 6 7 7 8 9 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="16">9 3 5 14 8 5 6 8 7 9 11 10 12 13 10 15</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="16">1.7233 1.3436 1.3688 1.0124 1.3349 1.3905 1.4048 1.4116 1.3965 1.4004 1.0863 1.3987 1.0843 1.0809 1.3962 1.088</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="16">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="25">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="25">3 3 5 2 5 5 6 2 2 4 4 4 9 5 5 10 3 3 4 1 1 6 7 7 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="25">2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="25">5 14 14 8 6 8 8 4 7 7 9 11 11 10 12 12 4 13 13 6 10 10 9 15 15</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="25">114.1984 118.1641 127.6375 103.339 119.3339 104.3416 136.3246 105.2689 131.685 123.046 118.534 120.3349 121.1311 116.9506 121.7531 121.2963 112.8521 118.75 128.3979 119.4167 119.6281 120.9552 121.1803 118.5014 120.3183</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="25">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="36">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">5 14 3 3 14 14 2 2 6 6 8 8 5 5 8 8 5 5 6 6 2 2 4 4 4 4 11 11 5 5 12 12 1 1 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="36">3 3 5 5 5 5 8 8 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="36">8 8 4 7 4 7 4 13 2 7 2 7 9 11 9 11 3 13 3 13 10 12 10 12 1 10 1 10 9 15 9 15 7 15 7 15</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="36">0.0251 -179.9898 -0.0217 179.9886 179.9949 0.0053 -0.0188 179.9912 -179.9769 0.0138 0.0085 179.9993 -0.0134 -179.9996 -179.993 0.0208 0.0066 179.9954 179.9882 -0.0229 -179.9934 -0.0242 0.0185 179.9877 -179.9432 -0.0196 0.0429 179.9665 -0.0519 179.9778 179.9788 0.0085 179.9772 -0.0531 0.0537 -179.9765</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">87</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">100</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">15</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">15</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">15</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= 2775 NPrTT= 14085 LenC2= 2615 LenP2D= 9561.</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= 118 RedAO= T EigKep= 5.01D-04 NBF= 118</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118</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 87</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="39">0.02031 0.02052 0.02071 0.02080 0.02086 0.02107 0.02118 0.02119 0.02127 0.02129 0.02143 0.02232 0.14269 0.16000 0.16001 0.16026 0.16063 0.17638 0.22489 0.24045 0.24696 0.24952 0.27158 0.32554 0.35036 0.35240 0.35501 0.36012 0.40321 0.41821 0.41886 0.44872 0.45601 0.45930 0.46229 0.47857 0.49768 0.54163 0.58112</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="5">RFO step: Lambda=-8.89406686D-06 EMin= 2.03102771D-02</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00117528 0.00000137 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000152 0.00000117 0.00000117</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="77">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="77">3.44705 2.63692 2.62973 1.92169 2.56838 2.72312 2.68511 2.72651 2.67587 2.64488 2.06685 2.65584 2.06810 2.05655 2.69549 2.06783 1.96812 2.06645 2.24861 1.83487 2.09144 1.83365 2.35809 1.84051 2.31042 2.13225 2.04498 2.12422 2.11399 2.04801 2.13435 2.10082 1.94762 2.08238 2.25319 2.07885 2.05527 2.14906 2.10062 2.09977 2.08280 -0.00004 3.14156 0.00001 -3.14154 -3.14159 0.00005 0.00005 -3.14157 -3.14156 0.00000 0.00002 3.14158 -0.00001 -3.14158 -3.14159 0.00002 -0.00005 3.14158 3.14153 -0.00003 3.14155 -0.00004 0.00000 -3.14159 3.14158 0.00002 -0.00003 -3.14159 0.00001 3.14159 -3.14159 -0.00001 -3.14158 0.00002 -0.00002 3.14158</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="77">0.00111 0.00045 -0.00147 -0.00012 -0.00062 -0.00067 0.00034 -0.00103 -0.00011 -0.00018 -0.00030 0.00019 -0.00010 -0.00001 -0.00071 -0.00028 -0.00042 0.00008 0.00034 0.00009 0.00003 0.00016 -0.00019 0.00036 -0.00046 0.00010 -0.00035 0.00007 0.00027 0.00002 -0.00015 0.00014 -0.00018 0.00017 0.00002 -0.00024 -0.00025 0.00048 -0.00028 0.00014 0.00014 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="77">0.00497 0.00179 -0.00208 0.00007 -0.00065 -0.00051 -0.00057 -0.00236 -0.00061 -0.00185 -0.00058 -0.00074 -0.00031 0.00013 -0.00153 -0.00062 -0.00236 0.00047 0.00189 0.00135 0.00073 0.00041 -0.00114 0.00143 -0.00112 -0.00031 -0.00208 0.00100 0.00108 0.00041 -0.00020 -0.00021 -0.00083 0.00074 0.00009 -0.00086 -0.00212 0.00298 -0.00173 0.00191 -0.00018 -0.00003 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00004 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00001 0.00002 -0.00003 -0.00001 -0.00004 0.00001 -0.00001 0.00003 0.00002 0.00001 0.00002 0.00000 0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="77">0.00236 0.00047 -0.00149 -0.00040 -0.00055 -0.00131 0.00172 -0.00043 0.00052 0.00097 -0.00050 0.00128 0.00007 -0.00013 -0.00030 -0.00039 0.00086 -0.00138 0.00052 -0.00139 -0.00019 -0.00013 0.00032 -0.00005 -0.00071 0.00076 -0.00054 -0.00041 0.00094 -0.00014 -0.00100 0.00114 0.00071 -0.00031 -0.00040 -0.00063 -0.00002 0.00065 -0.00053 -0.00028 0.00082 0.00017 0.00010 -0.00005 -0.00009 0.00002 -0.00001 -0.00021 -0.00007 -0.00003 0.00000 -0.00007 -0.00004 0.00003 -0.00004 0.00008 0.00002 0.00018 0.00002 0.00014 -0.00003 0.00002 0.00003 -0.00002 -0.00001 -0.00003 -0.00003 0.00004 0.00003 0.00002 0.00003 0.00001 0.00002 0.00001 -0.00001 0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="77">0.00733 0.00226 -0.00357 -0.00033 -0.00121 -0.00183 0.00115 -0.00279 -0.00009 -0.00088 -0.00107 0.00054 -0.00024 0.00000 -0.00183 -0.00102 -0.00151 -0.00090 0.00241 -0.00005 0.00054 0.00028 -0.00082 0.00138 -0.00183 0.00044 -0.00262 0.00059 0.00203 0.00027 -0.00120 0.00093 -0.00011 0.00043 -0.00031 -0.00149 -0.00215 0.00363 -0.00226 0.00162 0.00063 0.00014 0.00008 -0.00005 -0.00009 0.00002 -0.00002 -0.00018 -0.00007 -0.00004 0.00000 -0.00006 -0.00003 0.00002 -0.00002 0.00005 0.00001 0.00015 0.00003 0.00013 0.00001 0.00004 0.00004 0.00000 0.00000 -0.00001 -0.00003 0.00004 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00003 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="77">3.45438 2.63918 2.62617 1.92135 2.56717 2.72129 2.68626 2.72372 2.67578 2.64401 2.06578 2.65638 2.06786 2.05655 2.69366 2.06681 1.96662 2.06555 2.25102 1.83482 2.09198 1.83394 2.35727 1.84189 2.30860 2.13270 2.04236 2.12481 2.11602 2.04828 2.13315 2.10176 1.94750 2.08281 2.25287 2.07736 2.05313 2.15270 2.09836 2.10139 2.08344 0.00010 -3.14155 -0.00004 3.14156 -3.14157 0.00003 -0.00012 3.14155 3.14159 -0.00001 -0.00004 3.14155 0.00001 3.14158 -3.14154 0.00003 0.00010 -3.14158 -3.14153 -0.00003 3.14159 0.00000 0.00000 -3.14159 3.14158 -0.00001 0.00000 -3.14158 0.00000 -3.14159 -3.14159 0.00000 -3.14158 0.00001 0.00000 3.14159</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.001472 0.000319 0.004973 0.001175</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">-1.512919e-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="16">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="16">1 2 2 2 3 4 4 4 5 6 6 7 7 8 9 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="16">9 3 5 14 8 5 6 8 7 9 11 10 12 13 10 15</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="16">1.8241 1.3954 1.3916 1.0169 1.3591 1.441 1.4209 1.4428 1.416 1.3996 1.0937 1.4054 1.0944 1.0883 1.4264 1.0942</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="16">-DE/DX =    0.0011|-DE/DX =    0.0005|-DE/DX =   -0.0015|-DE/DX =   -0.0001|-DE/DX =   -0.0006|-DE/DX =   -0.0007|-DE/DX =    0.0003|-DE/DX =   -0.001|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =   -0.0003|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0007|-DE/DX =   -0.0003</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="25">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="25">3 3 5 2 5 5 6 2 2 4 4 4 9 5 5 10 3 3 4 1 1 6 7 7 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="25">2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="25">5 14 14 8 6 8 8 4 7 7 9 11 11 10 12 12 4 13 13 6 10 10 9 15 15</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="25">112.7652 118.3989 128.8359 105.1304 119.8307 105.0607 135.1086 105.4535 132.3774 122.1692 117.1687 121.7086 121.1227 117.3425 122.2892 120.3683 111.5903 119.3117 129.098 119.1092 117.7585 123.1324 120.3566 120.3077 119.3357</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="25">-DE/DX =   -0.0004|-DE/DX =    0.0001|-DE/DX =    0.0003|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0004|-DE/DX =   -0.0005|-DE/DX =    0.0001|-DE/DX =   -0.0003|-DE/DX =    0.0001|-DE/DX =    0.0003|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0005|-DE/DX =   -0.0003|-DE/DX =    0.0001|-DE/DX =    0.0001</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="35">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">5 14 3 3 14 14 2 2 6 6 8 8 5 5 8 8 5 5 6 6 2 2 4 4 4 4 11 11 5 5 12 12 1 1 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="35">3 3 5 5 5 5 8 8 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="35">8 8 4 7 4 7 4 13 2 7 2 7 9 11 9 11 3 13 3 13 10 12 10 12 1 10 1 10 9 15 9 15 7 15 7</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="35">-0.0023 -180.0021 0.0006 180.0029 -179.9996 0.0027 0.0031 180.0015 180.0019 -0.0001 0.0013 179.9993 -0.0006 180.0005 -179.9997 0.0014 -0.0028 -180.0009 -180.0036 -0.0018 179.9975 -0.0023 0.0001 -179.9997 179.9994 0.0014 -0.0018 -179.9998 0.0005 -180.0001 -179.9997 -0.0003 -179.9994 0.0013 -0.0013</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="3.4907"
                                 y3="-0.7027"
                                 z3="-0.0005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-2.1301"
                                 y3="0.7996"
                                 z3="0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-2.7777"
                                 y3="-0.3776"
                                 z3="-0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.5087"
                                 y3="-0.6771"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.7657"
                                 y3="0.6894"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.8221"
                                 y3="-1.1271"
                                 z3="0.0004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a7" x3="0.2440" y3="1.6542" z3="0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.7881"
                                 y3="-1.2735"
                                 z3="-0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.8499"
                                 y3="-0.1759"
                                 z3="0.0005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.5637"
                                 y3="1.1907"
                                 z3="-0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="1.0415"
                                 y3="-2.1910"
                                 z3="0.0004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.0196"
                                 y3="2.7150"
                                 z3="-0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-2.0387"
                                 y3="-2.3250"
                                 z3="-0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.6818"
                                 y3="1.6485"
                                 z3="0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.3704"
                                 y3="1.9208"
                                 z3="-0.0005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 5 Cl 1 N 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">147.54129999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H5ClN2/c8-6-1-2-7-5(3-6)4-9-10-7/h1-4,10H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,7,6,8,4,9,5,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2/rA:15ClNN2C3C3C3C3C3C3C3HHHHH/rB:;s2;;s2s4;s4;s5;s3s4;s1s6;s7s9;s6;s7;s8;s2;s10;/rC:;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="120">0.000000 5.818101 0.000000 6.276825 1.343572 0.000000 3.999482 2.193076 2.288681 0.000000 4.478268 1.368843 2.277418 1.390457 0.000000 2.702137 3.525288 3.676998 1.404823 2.412630 0.000000 4.011987 2.523230 3.641275 2.449799 1.396543 2.840745 0.000000 5.309571 2.101121 1.334895 1.411580 2.213205 2.614302 3.563826 0.000000 1.723294 4.097804 4.631994 2.411264 2.755015 1.400412 2.434786 3.799970 0.000000 2.701535 3.714447 4.615985 2.789896 2.382731 2.433550 1.398728 4.160150 1.396247 0.000000 2.865941 4.359213 4.227849 2.166798 3.400394 1.086287 3.927031 2.974633 2.171207 3.421781 0.000000 4.871264 2.879230 4.170019 3.432993 2.172499 3.925015 1.084275 4.379031 3.421593 2.169732 5.011299 0.000000 5.762475 3.125937 2.082904 2.248661 3.272176 3.101474 4.587456 1.080950 4.442954 5.033630 3.083113 5.444098 0.000000 6.605142 1.012425 2.028368 3.182888 2.142735 4.470041 2.925806 3.055615 4.885155 4.270111 5.348338 2.904304 4.025206 0.000000 2.852687 4.638059 5.637870 3.877925 3.369194 3.418615 2.143048 5.243727 2.160341 1.088031 4.321212 2.481333 6.121028 5.059533 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.5309983 0.7054059 0.5879484</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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0.00038 -0.00386 -1.03702 2.80504 0.80552 -1.24490 -0.00344 0.26891 -0.16501 -0.44932 1.01339 -0.99481 -0.20817 0.24789 -1.33701 0.77007 -0.25074 1.20513 0.55596 -1.68213 -0.70941 -2.33533 -1.84440 -1.15597 -0.45336 3.17943 -0.58976 -0.00047 0.05863 0.09601 -0.26020 -0.09152 -0.11950 -0.04316 -0.06959 0.07927 0.02048 -0.03958 -0.06875 -0.07052 -0.05306</matrix>
                     <list dictRef="x:label">
                        <scalar dataType="xsd:string" dictRef="x:label">1   Cl 1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">7PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">7PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">7PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">8PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">8PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">8PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">9PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">9PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">9PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2   N  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3   N  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">4   C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5   C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6   C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">11  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <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>
                     </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="118">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="118">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  H  1S|2S|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="118">0.74381 1.22405 0.97429 1.00999 1.08700 0.92321 1.78485 1.80166 1.80254 0.22815 0.22700 0.22761 0.70279 0.91416 0.91791 0.56107 0.91144 0.96747 1.15912 0.83106 0.83436 0.71037 0.97936 0.97336 1.17066 0.17810 0.14065 0.43663 1.16000 0.83011 0.91287 0.77673 1.14052 0.83013 0.88037 0.22872 -0.05943 0.28305 1.17422 0.81393 0.75980 0.36490 0.94116 0.91305 0.82399 -0.11491 -0.15361 0.22964 1.17424 0.81394 0.76575 0.26945 0.84151 0.96299 0.83901 -0.03354 -0.10859 0.19633 1.17432 0.81404 0.74824 0.53147 0.90593 0.94842 0.77862 0.02144 0.19504 0.22049 1.17430 0.81417 0.74915 0.50691 0.91167 0.94223 0.79255 0.04395 0.15842 0.24534 1.17427 0.81413 0.76050 0.51768 0.86758 0.94880 0.83025 0.14156 0.18320 0.23763 1.17434 0.81403 0.75170 0.60151 0.81070 0.94555 0.85231 -0.05046 0.01662 0.25913 1.17435 0.81411 0.75395 0.49845 0.93700 0.91690 0.77682 0.07204 -0.01190 0.23164 0.51498 0.21844 0.51758 0.23631 0.51687 0.20915 0.49505 0.17584 0.51477 0.23094</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.4279 2.1552 -0.0001</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.1972</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-72.2877 -52.6291 -67.4122</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.2390 -0.0031 -0.0007</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-8.1780 11.4805 -3.3025 -3.2390 -0.0031 -0.0007</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-61.2821 18.3385 0.0097 -33.9729 27.9284 0.0038 -24.4064 3.7665 0.0016 -0.0025</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1918.4574 -393.3411 -71.8472 4.6179 -0.0164 43.8714 -0.0108 0.0328 -0.0050 -328.5871 -321.0422 -98.3665 0.0025 0.0064 12.9329</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="3.583139"
                                 y3="-0.719672"
                                 z3="-0.000014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-2.171332"
                                 y3="0.83758"
                                 z3="0.000004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-2.813515"
                                 y3="-0.401264"
                                 z3="0.000096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.513834"
                                 y3="-0.690297"
                                 z3="0.000006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.784289"
                                 y3="0.725108"
                                 z3="-0.000045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.829547"
                                 y3="-1.153203"
                                 z3="0.000016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.251536"
                                 y3="1.690585"
                                 z3="-0.000086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.811963"
                                 y3="-1.320027"
                                 z3="0.000054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.839422"
                                 y3="-0.184149"
                                 z3="-0.000041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.574933"
                                 y3="1.217505"
                                 z3="-0.000077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="1.069917"
                                 y3="-2.220193"
                                 z3="0.000046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.048389"
                                 y3="2.765957"
                                 z3="-0.00012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-2.060836"
                                 y3="-2.379468"
                                 z3="0.000086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.742924"
                                 y3="1.678648"
                                 z3="-0.000017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.412909"
                                 y3="1.921191"
                                 z3="-0.000109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 5 Cl 1 N 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">147.54129999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H5ClN2/c8-6-1-2-7-5(3-6)4-9-10-7/h1-4,10H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,7,6,8,4,9,5,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2/rA:15ClNN2C3C3C3C3C3C3C3HHHHH/rB:;s2;;s2s4;s4;s5;s3s4;s1s6;s7s9;s6;s7;s8;s2;s10;/rC:;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="120">0.000000 5.961457 0.000000 6.404573 1.395397 0.000000 4.097078 2.254264 2.317773 0.000000 4.600197 1.391595 2.320878 1.441012 0.000000 2.787510 3.601179 3.719854 1.420900 2.476393 0.000000 4.112045 2.568639 3.710845 2.500878 1.416008 2.901935 0.000000 5.428402 2.187330 1.359129 1.442809 2.288819 2.646773 3.649906 0.000000 1.824098 4.138850 4.658000 2.407073 2.776798 1.399611 2.456829 3.823981 0.000000 2.790259 3.765481 4.677488 2.828897 2.410059 2.485127 1.405412 4.232037 1.426390 0.000000 2.927088 4.455970 4.288303 2.202011 3.480356 1.093730 3.995489 3.019193 2.176606 3.474595 0.000000 4.964279 2.940374 4.268698 3.501682 2.204181 3.996250 1.094391 4.489562 3.451221 2.174405 5.089716 0.000000 5.882974 3.218945 2.116558 2.290528 3.356780 3.139753 4.681069 1.088280 4.475650 5.114395 3.134802 5.560956 0.000000 6.765428 1.016914 2.081110 3.252805 2.178414 4.558720 2.994484 3.139863 4.946505 4.342412 5.453322 2.995608 4.115040 0.000000 2.888528 4.710571 5.719205 3.922460 3.413603 3.458168 2.173640 5.324944 2.182050 1.094247 4.353698 2.510893 6.205648 5.161535 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.3538553 0.6778060 0.5638527</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= 116 117 117 117 117 MxSgAt= 15 MxSgA2= 15.</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">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">15</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">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">15</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">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">15</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= 2775 NPrTT= 14085 LenC2= 2608 LenP2D= 9481.</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= 118 RedAO= T EigKep= 5.75D-04 NBF= 118</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118</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= 116 116 116 117 117 MxSgAt= 15 MxSgA2= 15.</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">-838.556000167723</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-838.573030256879</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.017030089157</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-838.650577081685</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.077546824805</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-838.437093012137</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.213484069548</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-838.674964636845</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.237871624709</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-838.695639861196</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.020675224351</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-838.695846939292</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000207078096</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-838.695873265957</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000026326665</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-838.695875790458</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002524501</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-838.695839931953</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000035858505</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-838.695839746788</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000185165</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-838.695839996097</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000249309</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-838.695840095001</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000098904</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-838.695840108743</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013742</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-838.695840109672</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000929</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-838.695840109727</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000054</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-838.695840109736</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-838.695840109728</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000007</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-838.695840110</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">8.363971503482e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.064417521260e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.443445883611e+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=25671725.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       61768 IEndB=       61768 NGot=   939524096 MDV=   914811598</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   914811598 LenY=   914797233</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=   7021 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">-1.68344878e-01 8.47907633e-01 -2.50100582e-05</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="15">17 7 7 6 6 6 6 6 6 6 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.043690371 -0.012932616 0.000006106</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011349662 0.052056365 -0.000029018</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020367517 -0.016420413 0.000035321</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016374507 -0.019464496 0.000034433</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001194908 0.028757519 0.000041297</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007048352 -0.008392706 0.000003522</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005289650 0.005205163 -0.000043950</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006893634 -0.045950091 -0.000031610</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.037096699 -0.010984754 -0.000080631</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001935799 0.025750239 0.000069276</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002977609 -0.005055114 0.000005511</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000294703 0.006970929 0.000001234</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000329003 -0.005673138 -0.000002527</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001308126 0.004496828 -0.000006704</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004800156 0.001636284 -0.000002261</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.052056365</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.016148960</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-838.708677589789</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-838.708720948441</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000043358652</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-838.708696927405</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000024021036</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-838.708735123671</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000038196266</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-838.708736427091</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001303420</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-838.708736550185</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000123094</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-838.708736566731</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016545</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-838.708736568272</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001541</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-838.708736568346</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000074</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-838.708736568372</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000027</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-838.708736568383</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000011</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">-838.708736568</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.356000612251e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.040640170614e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.329948459133e+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=25670521.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       61768 IEndB=       61768 NGot=   939524096 MDV=   914811598</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   914811598 LenY=   914797233</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=   7021 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="118">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="118">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="118">-100.704513 -14.077850 -14.043795 -9.972242 -9.964595 -9.936007 -9.935102 -9.932106 -9.932011 -9.931649 -9.183584 -7.009380 -6.995523 -6.995312 -0.970349 -0.815146 -0.775563 -0.761874 -0.704556 -0.682665 -0.591252 -0.572524 -0.554785 -0.510236 -0.456603 -0.435332 -0.421083 -0.413386 -0.407034 -0.391457 -0.355065 -0.344300 -0.330750 -0.287575 -0.273502 -0.272518 -0.251783 -0.228183 -0.209497 -0.079223 -0.035700 -0.017381 -0.005701 0.046521 0.093815 0.094683 0.108712 0.118812 0.128264 0.152616 0.154862 0.170034 0.196473 0.229001 0.235418 0.253449 0.267620 0.287821 0.293704 0.305284 0.322846 0.342738 0.354817 0.360378 0.370466 0.380016 0.382856 0.385296 0.396032 0.420208 0.424703 0.439042 0.457678 0.475510 0.480518 0.501011 0.517965 0.543137 0.570734 0.578677 0.615511 0.625831 0.640956 0.683842 0.688217 0.726264 0.745990 0.780317 0.803485 0.816565 0.878188 0.924719 0.938519 0.964512 0.989095 1.050835 1.075122 1.135945 1.170363 1.176604 1.268714 1.338998 1.395296 1.466658 5.873432 5.906411 5.907822 8.803527 22.237168 22.489646 22.544485 22.577948 22.642149 22.671705 22.754919 31.416189 31.482712 217.706242</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="118">137.016888 22.045183 22.049452 15.957018 15.954098 15.954116 15.955598 15.953092 15.956080 15.954558 21.398010 20.478960 20.497575 20.497439 1.908515 1.874115 2.158215 2.139251 1.779959 2.026477 1.659496 1.567209 1.733394 1.287470 1.775279 1.517204 1.484517 1.326973 1.179366 1.396763 1.905381 1.282400 1.470984 1.646152 1.471413 2.380213 2.002631 1.542872 1.615716 1.617701 1.722502 2.677478 1.710533 1.497904 1.811261 1.445878 1.707816 1.196713 1.166943 1.480197 1.662218 1.410292 1.039973 1.452622 1.971324 1.295390 1.771158 1.411194 1.352778 1.597447 1.446406 1.971137 2.179576 1.401227 1.851224 1.879469 2.031542 1.521745 2.297480 2.327597 1.552647 1.903598 2.125952 1.634469 2.513388 2.129611 2.563395 1.844118 1.991484 2.716417 2.111400 2.992150 2.750144 2.993529 3.213167 2.371594 2.345634 2.873911 2.508289 2.956324 2.735921 2.995188 2.953685 2.963314 2.964295 3.057213 3.220358 2.736451 2.820311 3.004374 2.798455 3.608566 2.957663 3.780029 16.519298 16.521489 16.572744 34.862594 57.412634 57.409463 57.406017 57.403672 57.394793 57.395309 57.381585 80.093002 80.047824 561.918699</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.356000612251D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT268.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Jun  6 09:36:52 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="15">Cl N N C C C C C C C H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">-0.009006 -0.413667 0.016934 0.247837 0.278902 -0.338015 -0.338693 -0.475590 -0.175428 -0.163356 0.266585 0.246111 0.273982 0.329111 0.254293</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="34">-9.93601 -9.93510 -9.93211 -9.93201 -9.93165 -9.18358 -7.00938 -6.99552 -6.99531 -0.97035 -0.81515 -0.77556 -0.76187 -0.70456 -0.68267 -0.59125 -0.57252 -0.55478 -0.51024 -0.45660 -0.43533 -0.42108 -0.41339 -0.40703 -0.39146 -0.35507 -0.34430 -0.33075 -0.28757 -0.27350 -0.27252 -0.25178 -0.22818 -0.20950</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="79">-0.07922 -0.03570 -0.01738 -0.00570 0.04652 0.09382 0.09468 0.10871 0.11881 0.12826 0.15262 0.15486 0.17003 0.19647 0.22900 0.23542 0.25345 0.26762 0.28782 0.29370 0.30528 0.32285 0.34274 0.35482 0.36038 0.37047 0.38002 0.38286 0.38530 0.39603 0.42021 0.42470 0.43904 0.45768 0.47551 0.48052 0.50101 0.51797 0.54314 0.57073 0.57868 0.61551 0.62583 0.64096 0.68384 0.68822 0.72626 0.74599 0.78032 0.80349 0.81657 0.87819 0.92472 0.93852 0.96451 0.98910 1.05084 1.07512 1.13595 1.17036 1.17660 1.26871 1.33900 1.39530 1.46666 5.87343 5.90641 5.90782 8.80353 22.23717 22.48965 22.54449 22.57795 22.64215 22.67170 22.75492 31.41619 31.48271 217.70624</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="118">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="118">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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="118">-100.70451 -14.07785 -14.04380 -9.97224 -9.96459 -9.93601 -9.93510 -9.93211 -9.93201 -9.93165 -9.18358 -7.00938 -6.99552 -6.99531 -0.97035 -0.81515 -0.77556 -0.76187 -0.70456 -0.68267 -0.59125 -0.57252 -0.55478 -0.51024 -0.45660 -0.43533 -0.42108 -0.41339 -0.40703 -0.39146 -0.35507 -0.34430 -0.33075 -0.28757 -0.27350 -0.27252 -0.25178 -0.22818 -0.20950 -0.07922 -0.03570 -0.01738 -0.00570 0.04652 0.09382 0.09468 0.10871 0.11881 0.12826 0.15262 0.15486 0.17003 0.19647 0.22900 0.23542 0.25345 0.26762 0.28782 0.29370 0.30528 0.32285 0.34274 0.35482 0.36038 0.37047 0.38002 0.38286 0.38530 0.39603 0.42021 0.42470 0.43904 0.45768 0.47551 0.48052 0.50101 0.51797 0.54314 0.57073 0.57868 0.61551 0.62583 0.64096 0.68384 0.68822 0.72626 0.74599 0.78032 0.80349 0.81657 0.87819 0.92472 0.93852 0.96451 0.98910 1.05084 1.07512 1.13595 1.17036 1.17660 1.26871 1.33900 1.39530 1.46666 5.87343 5.90641 5.90782 8.80353 22.23717 22.48965 22.54449 22.57795 22.64215 22.67170 22.75492 31.41619 31.48271 217.70624</array>
                        <matrix cols="118"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="118">0.39718 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11684 -0.00134 0.00000 0.00000 0.00008 0.01693 0.01665 0.01833 -0.00604 0.01532 0.00625 0.00337 0.00732 0.00086 0.00692 0.00490 -0.00293 0.00304 0.00000 0.00268 0.00398 0.00000 -0.00070 0.00000 0.00000 -0.00002 0.00005 0.00000 0.00000 0.00000 0.00000 -0.01036 0.00000 0.00018 0.00000 0.00190 0.00029 0.00097 -0.00308 -0.00616 0.00148 -0.00118 -0.00029 0.00156 -0.00400 0.00000 -0.00348 0.00267 0.00000 -0.00064 0.00000 0.00553 0.00033 0.00000 0.00214 0.00113 -0.00129 0.00000 -0.00143 -0.00696 0.00000 -0.00255 0.00766 0.00000 0.00367 -0.00537 -0.01042 0.00000 0.00000 0.00151 -0.00098 0.00199 -0.00399 0.00382 0.00000 0.00104 -0.00064 0.00285 0.00252 0.00238 0.01093 0.00078 0.00199 -0.00042 -0.00068 0.01453 0.01519 -0.00015 0.00433 -0.01503 0.00210 0.00369 0.00546 0.00148 0.00000 0.00152 0.00457 0.11071 -0.00048 0.00043 -0.00013 -0.00026 -0.00033 -0.00001 0.00028 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                        <list dictRef="x:label">
                           <scalar dataType="xsd:string" dictRef="x:label">1   Cl 1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <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>
                        </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="118">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="118">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  H  1S|2S|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="118">0.74383 1.22402 0.97456 1.01042 1.08741 0.92864 1.78351 1.80145 1.80263 0.22879 0.22739 0.22792 0.67862 0.90692 0.91538 0.59878 0.93633 0.98546 1.15920 0.83107 0.83187 0.74043 0.96509 0.95510 1.16485 0.17673 0.16675 0.44696 1.16012 0.83004 0.91741 0.79959 1.12506 0.80243 0.87588 0.24328 -0.04511 0.29399 1.17432 0.81399 0.75686 0.42384 0.92443 0.88972 0.81543 -0.10037 -0.15238 0.23913 1.17433 0.81402 0.76314 0.31891 0.82875 0.94227 0.82629 -0.04430 -0.12207 0.20212 1.17435 0.81406 0.74943 0.54276 0.89890 0.94792 0.77617 0.03714 0.18237 0.22364 1.17433 0.81419 0.74940 0.51649 0.90193 0.93590 0.79091 0.03959 0.14823 0.25018 1.17435 0.81417 0.76225 0.53297 0.85584 0.93872 0.81392 0.13424 0.16260 0.24275 1.17449 0.81404 0.74976 0.63502 0.76535 0.92757 0.84238 -0.03641 -0.02691 0.25806 1.17440 0.81414 0.75499 0.51684 0.93361 0.90406 0.77073 0.07598 -0.00438 0.23521 0.50995 0.22146 0.51257 0.24397 0.51143 0.21645 0.49058 0.17901 0.51082 0.23393</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="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="15">Cl N N C C C C C C C H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">-0.062073 -0.438037 -0.002676 0.215020 0.296557 -0.346738 -0.321161 -0.431818 -0.103333 -0.175565 0.268590 0.243459 0.272116 0.330413 0.255247</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-3.17315849e-01 8.40334134e-01 -4.93831448e-05</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.8065 2.1359 -0.0001</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.2831</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.8041 0.0004 -0.0005</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-9.1394 12.7268 -3.5874 -2.8041 0.0004 -0.0005</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-68.7061 18.2602 0.0021 -35.9899 30.0120 -0.0010 -25.1620 3.8836 0.0003 -0.0002</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2010.2137 -405.6087 -73.1702 9.0293 0.0178 49.0957 0.0038 0.0125 0.0084 -339.6648 -336.1479 -102.6314 0.0011 0.0031 14.3569</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">-838.7087366</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.502E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">6.738E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-6.7949335,9.4620714,-2.6671379,-2.0848026,0.0003095,-0.0003394</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C7H5Cl1N2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.3173158 0.8403341 -0.0000494</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="3.58313877"
                        y3="-0.71967234"
                        z3="-0.00001381">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.001060338 -0.000312902 -0.000000454</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.001571688 0.001149983 0.000001816</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000561680 -0.000800817 -0.000006925</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.001335447 0.000730157 -0.000002246</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.001258606 -0.001180283 0.000002422</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000887181 -0.000837142 -0.000003120</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000275079 0.000119154 -0.000000357</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000374715 0.000560827 0.000005255</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.002091171 0.001181299 0.000002832</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000979901 -0.000396773 -0.000001904</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000152011 0.000270984 0.000000509</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000128343 -0.000123157 0.000000201</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000077667 -0.000013776 0.000000956</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000052736 -0.000179525 0.000000776</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000219777 -0.000168029 0.000000240</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="-2.1713318"
                        y3="0.83757971"
                        z3="0.00000378"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-2.81351487"
                        y3="-0.40126443"
                        z3="0.00009634"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.51383422"
                        y3="-0.69029653"
                        z3="0.00000629"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.78428899"
                        y3="0.72510843"
                        z3="-0.00004508"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.82954744"
                        y3="-1.15320268"
                        z3="0.00001572"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.25153627"
                        y3="1.69058529"
                        z3="-0.00008573"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.81196251"
                        y3="-1.32002703"
                        z3="0.00005361"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.83942209"
                        y3="-0.18414911"
                        z3="-0.00004052"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.57493327"
                        y3="1.21750538"
                        z3="-0.00007709"/>
                  <atom elementType="H"
                        id="a11"
                        x3="1.06991691"
                        y3="-2.22019323"
                        z3="0.00004601"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.04838882"
                        y3="2.76595657"
                        z3="-0.0001195"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-2.06083635"
                        y3="-2.3794684"
                        z3="0.00008589"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.74292396"
                        y3="1.67864785"
                        z3="-0.00001657"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.41290913"
                        y3="1.92119053"
                        z3="-0.00010933"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">147.54129999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C7H5ClN2/c8-6-1-2-7-5(3-6)4-9-10-7/h1-4,10H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,7,6,8,4,9,5,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2/rA:15ClNN2C3C3C3C3C3C3C3HHHHH/rB:;s2;;s2s4;s4;s5;s3s4;s1s6;s7s9;s6;s7;s8;s2;s10;/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-KIMIK2035</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000069681</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">39</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C7H5ClN2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="3.58314"
                        y3="-0.71967"
                        z3="-0.00001"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-2.17133"
                        y3="0.83758"
                        z3="0.0000"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-2.81352"
                        y3="-0.40126"
                        z3="0.0001"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.51383"
                        y3="-0.6903"
                        z3="0.00001"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.78429"
                        y3="0.72511"
                        z3="-0.00005"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.82955"
                        y3="-1.1532"
                        z3="0.00002"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.25154"
                        y3="1.69059"
                        z3="-0.00009"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.81196"
                        y3="-1.32003"
                        z3="0.00005"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.83942"
                        y3="-0.18415"
                        z3="-0.00004"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.57493"
                        y3="1.21751"
                        z3="-0.00008"/>
                  <atom elementType="H"
                        id="a11"
                        x3="1.06992"
                        y3="-2.22019"
                        z3="0.00005"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.04839"
                        y3="2.76596"
                        z3="-0.00012"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-2.06084"
                        y3="-2.37947"
                        z3="0.00009"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.74292"
                        y3="1.67865"
                        z3="-0.00002"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.41291"
                        y3="1.92119"
                        z3="-0.00011"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
               </bondArray>
               <formula concise="C 7 H 5 Cl 1 N 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">147.54129999999998</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/C7H5ClN2/c8-6-1-2-7-5(3-6)4-9-10-7/h1-4,10H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,7,6,8,4,9,5,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2/rA:15ClNN2C3C3C3C3C3C3C3HHHHH/rB:;s2;;s2s4;s4;s5;s3s4;s1s6;s7s9;s6;s7;s8;s2;s10;/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-605.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=000069681-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000069681</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="15">35 14 14 12 12 12 12 12 12 12 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="15">34.9688527 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="15">3 2 2 0 0 0 0 0 0 0 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="15">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">0.002158 0.000686 0.005080 0.001569</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">-1.617553e-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">533.3365171967</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">118</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">272</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">118</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">39</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">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">15</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="3.583139"
                                 y3="-0.719672"
                                 z3="-0.000014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-2.171332"
                                 y3="0.83758"
                                 z3="0.000004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-2.813515"
                                 y3="-0.401264"
                                 z3="0.000096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.513834"
                                 y3="-0.690297"
                                 z3="0.000006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.784289"
                                 y3="0.725108"
                                 z3="-0.000045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.829547"
                                 y3="-1.153203"
                                 z3="0.000016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.251536"
                                 y3="1.690585"
                                 z3="-0.000086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.811963"
                                 y3="-1.320027"
                                 z3="0.000054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.839422"
                                 y3="-0.184149"
                                 z3="-0.000041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.574933"
                                 y3="1.217505"
                                 z3="-0.000077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="1.069917"
                                 y3="-2.220193"
                                 z3="0.000046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.048389"
                                 y3="2.765957"
                                 z3="-0.00012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-2.060836"
                                 y3="-2.379468"
                                 z3="0.000086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.742924"
                                 y3="1.678648"
                                 z3="-0.000017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.412909"
                                 y3="1.921191"
                                 z3="-0.000109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 5 Cl 1 N 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">147.54129999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H5ClN2/c8-6-1-2-7-5(3-6)4-9-10-7/h1-4,10H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,7,6,8,4,9,5,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2/rA:15ClNN2C3C3C3C3C3C3C3HHHHH/rB:;s2;;s2s4;s4;s5;s3s4;s1s6;s7s9;s6;s7;s8;s2;s10;/rC:;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="120">0.000000 5.961457 0.000000 6.404574 1.395397 0.000000 4.097078 2.254264 2.317773 0.000000 4.600197 1.391596 2.320877 1.441013 0.000000 2.787511 3.601179 3.719854 1.420899 2.476392 0.000000 4.112045 2.568639 3.710845 2.500878 1.416008 2.901935 0.000000 5.428402 2.187330 1.359129 1.442809 2.288819 2.646773 3.649906 0.000000 1.824098 4.138850 4.658000 2.407073 2.776798 1.399612 2.456829 3.823981 0.000000 2.790259 3.765481 4.677487 2.828897 2.410059 2.485127 1.405413 4.232037 1.426390 0.000000 2.927089 4.455970 4.288303 2.202010 3.480356 1.093730 3.995489 3.019194 2.176606 3.474595 0.000000 4.964279 2.940374 4.268698 3.501683 2.204182 3.996251 1.094392 4.489563 3.451221 2.174406 5.089716 0.000000 5.882973 3.218945 2.116558 2.290527 3.356779 3.139752 4.681068 1.088280 4.475649 5.114394 3.134802 5.560956 0.000000 6.765428 1.016913 2.081110 3.252805 2.178414 4.558720 2.994484 3.139863 4.946505 4.342412 5.453322 2.995608 4.115039 0.000000 2.888528 4.710571 5.719205 3.922460 3.413604 3.458169 2.173640 5.324945 2.182050 1.094248 4.353698 2.510893 6.205648 5.161535 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C7H5ClN2</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="-3.202332"
                                 y3="-0.379938"
                                 z3="0.000005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="2.662269"
                                 y3="0.690307"
                                 z3="-0.000013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="3.198531"
                                 y3="-0.597931"
                                 z3="-0.000105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.882729"
                                 y3="-0.693509"
                                 z3="-0.000015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.27068"
                                 y3="0.694299"
                                 z3="0.000036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.494677"
                                 y3="-1.042375"
                                 z3="-0.000025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.319281"
                                 y3="1.74307"
                                 z3="0.000077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.123608"
                                 y3="-1.42966"
                                 z3="-0.000063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.419917"
                                 y3="0.007789"
                                 z3="0.000032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.039063"
                                 y3="1.382393"
                                 z3="0.000068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-0.823491"
                                 y3="-2.085508"
                                 z3="-0.000055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.611704"
                                 y3="2.79767"
                                 z3="0.000111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="2.282952"
                                 y3="-2.506211"
                                 z3="-0.000095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="3.302239"
                                 y3="1.480593"
                                 z3="0.000008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.815214"
                                 y3="2.153735"
                                 z3="0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 5 Cl 1 N 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">147.54129999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H5ClN2/c8-6-1-2-7-5(3-6)4-9-10-7/h1-4,10H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,7,6,8,4,9,5,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2/rA:15ClNN2C3C3C3C3C3C3C3HHHHH/rB:;s2;;s2s4;s4;s5;s3s4;s1s6;s7s9;s6;s7;s8;s2;s10;/rC:;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.3538559 0.6778059 0.5638527</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= 2775 NPrTT= 14085 LenC2= 2608 LenP2D= 9481.</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= 118 RedAO= T EigKep= 5.75D-04 NBF= 118</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118</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= 116 116 117 117 117 MxSgAt= 15 MxSgA2= 15.</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">-838.587059064853</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-838.594312170154</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007253105301</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-838.661809802267</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.067497632113</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-838.492260004475</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.169549797792</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-838.693758781679</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.201498777204</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-838.708502396256</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014743614577</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-838.708732212846</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000229816590</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-838.708754980793</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022767948</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-838.708757658842</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002678049</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-838.708735891242</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000021767599</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-838.708735566871</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000324372</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-838.708735999367</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000432497</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-838.708736062699</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000063332</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-838.708736093901</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000031202</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-838.708736095216</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001315</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-838.708736095281</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000065</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-838.708736095288</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-838.708736095297</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">-838.708736095</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">8.355998722024e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.040639524127e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.329943986323e+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=25670713.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       61960 IEndB=       61960 NGot=   939524096 MDV=   914811406</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   914811406 LenY=   914797041</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=   7021 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=    15.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     16 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=111111111111111</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= 939523824 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=25660043.</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= 7021 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 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">45 vectors produced by pass 0 Test12= 6.42D-15 2.08D-09 XBig12= 3.68D+02 1.35D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 45 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">45 vectors produced by pass 1 Test12= 6.42D-15 2.08D-09 XBig12= 1.19D+02 2.16D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">45 vectors produced by pass 2 Test12= 6.42D-15 2.08D-09 XBig12= 8.38D-01 1.86D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">45 vectors produced by pass 3 Test12= 6.42D-15 2.08D-09 XBig12= 1.43D-03 5.62D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">39 vectors produced by pass 4 Test12= 6.42D-15 2.08D-09 XBig12= 5.32D-07 1.08D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">9 vectors produced by pass 5 Test12= 6.42D-15 2.08D-09 XBig12= 8.62D-11 1.21D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 6.42D-15 2.08D-09 XBig12= 5.21D-15 1.07D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 5.33D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 229 with 48 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 93.55 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">145.191 -3.488 97.871 -0.001 0.002 37.589</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">305.238 -4.237 213.233 -0.004 0.006 53.955</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">PT358.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-10T18:04:41.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="39">-100.70454 -14.07785 -14.04380 -9.97225 -9.96460 -9.93601 -9.93511 -9.93211 -9.93202 -9.93166 -9.18360 -7.00940 -6.99554 -6.99533 -0.97035 -0.81515 -0.77557 -0.76188 -0.70456 -0.68267 -0.59126 -0.57253 -0.55479 -0.51024 -0.45661 -0.43534 -0.42109 -0.41339 -0.40703 -0.39146 -0.35507 -0.34431 -0.33075 -0.28758 -0.27351 -0.27252 -0.25179 -0.22819 -0.20950</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="79">-0.07923 -0.03570 -0.01739 -0.00570 0.04652 0.09381 0.09468 0.10871 0.11881 0.12826 0.15262 0.15485 0.17003 0.19648 0.22900 0.23542 0.25343 0.26762 0.28782 0.29370 0.30529 0.32286 0.34274 0.35480 0.36037 0.37044 0.38001 0.38285 0.38531 0.39602 0.42019 0.42468 0.43903 0.45768 0.47551 0.48051 0.50100 0.51797 0.54315 0.57072 0.57867 0.61550 0.62583 0.64092 0.68383 0.68817 0.72624 0.74598 0.78027 0.80347 0.81657 0.87817 0.92471 0.93852 0.96452 0.98909 1.05081 1.07512 1.13596 1.17036 1.17659 1.26873 1.33900 1.39529 1.46665 5.87340 5.90638 5.90784 8.80350 22.23716 22.48964 22.54448 22.57795 22.64214 22.67170 22.75491 31.41619 31.48271 217.70622</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="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="15">Cl N N C C C C C C C H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="15">-0.062138 -0.438009 -0.002687 0.214910 0.296667 -0.346739 -0.321205 -0.431823 -0.103256 -0.175589 0.268600 0.243474 0.272131 0.330411 0.255252</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="10">1 2 3 4 5 6 7 8 9 10</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="10">Cl N N C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="10">-0.062138 -0.107598 -0.002687 0.214910 0.296667 -0.078139 -0.077731 -0.159691 -0.103256 0.079663</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">3.86680261e-01 8.10862614e-01 4.97109858e-05</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.45191373e+02 -3.48750348e+00 9.78712116e+01 -1.39187651e-03 2.28804954e-03 3.75892367e+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">0.0027 0.0027 0.0031 7.7005 11.4081 19.7800 116.1354 221.8066 229.1858</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="39">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="39">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="39">116.1163 221.8037 229.1852 321.9896 348.9447 417.7933 420.4305 542.8189 570.3273 587.7813 644.5099 678.0664 740.9534 772.1713 800.6382 829.7345 888.4827 892.0526 915.1238 942.0183 1040.3908 1057.8287 1135.2934 1193.6188 1233.2342 1255.1583 1277.8983 1333.1164 1384.5484 1425.6140 1454.4413 1472.8535 1579.0908 1625.9678 3149.4399 3166.7606 3172.4217 3229.6085 3624.7591</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="39">8.5557 8.6999 4.6007 5.9309 14.5544 4.4282 2.9252 1.9967 6.9787 2.3649 2.6802 7.6238 3.3061 5.9118 1.5084 1.2995 1.4881 6.2310 3.7271 1.3251 3.5078 2.6298 1.3913 1.6750 2.0777 1.9541 2.1702 2.7631 3.5455 2.6405 3.6355 4.0217 6.3548 7.7464 1.0886 1.0936 1.0973 1.0977 1.0821</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="39">0.0680 0.2522 0.1424 0.3623 1.0441 0.4554 0.3046 0.3466 1.3374 0.4814 0.6560 2.0652 1.0694 2.0768 0.5697 0.5271 0.6921 2.9214 1.8390 0.6928 2.2370 1.7338 1.0566 1.4060 1.8618 1.8138 2.0880 2.8932 4.0045 3.1618 4.5312 5.1402 9.3361 12.0662 6.3617 6.4615 6.5068 6.7461 8.3768</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="39">0.0088 0.3322 0.5109 0.0432 3.2120 2.5912 9.8177 35.0391 5.3278 51.1180 46.1387 22.8444 0.6860 13.0727 50.0060 21.1647 35.9964 41.0091 17.4935 0.4953 1.4660 29.4622 6.3497 24.0815 10.0186 2.7401 5.4892 18.7654 28.0920 0.4020 2.8524 50.6125 8.7571 1.0206 3.0541 1.4298 5.0920 1.6587 83.1281</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="15">17 7 7 6 6 6 6 6 6 6 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="1755">0.00 0.00 0.24 0.00 0.00 0.27 0.00 0.00 0.29 0.00 0.00 -0.28 0.00 0.00 -0.07 0.00 0.00 -0.37 0.00 0.00 -0.13 0.00 0.00 -0.07 0.00 0.00 -0.22 0.00 0.00 -0.19 0.00 0.00 -0.41 0.00 0.00 -0.05 0.00 0.00 -0.11 0.00 0.00 0.50 0.00 0.00 -0.15 -0.11 0.28 0.00 -0.07 0.11 0.00 0.12 0.20 0.00 0.09 -0.15 0.00 -0.05 -0.11 0.00 0.07 -0.25 0.00 -0.09 -0.16 0.00 0.23 0.04 0.00 0.03 -0.26 0.00 -0.03 -0.25 0.00 0.13 -0.27 0.00 -0.14 -0.15 0.00 0.41 0.07 0.00 -0.20 0.22 0.00 -0.10 -0.32 0.00 0.00 0.00 0.03 0.00 0.00 0.20 0.00 0.00 -0.19 0.00 0.00 0.13 0.00 0.00 0.26 0.00 0.00 0.15 0.00 0.00 -0.02 0.00 0.00 -0.20 0.00 0.00 -0.05 0.00 0.00 -0.28 0.00 0.00 0.23 0.00 0.00 -0.13 0.00 0.00 -0.48 0.00 0.00 0.18 0.00 0.00 -0.59 0.00 0.00 -0.07 0.00 0.00 0.19 0.00 0.00 0.12 0.00 0.00 -0.20 0.00 0.00 -0.16 0.00 0.00 0.20 0.00 0.00 -0.25 0.00 0.00 -0.23 0.00 0.00 0.37 0.00 0.00 0.11 0.00 0.00 0.25 0.00 0.00 -0.47 0.00 0.00 -0.34 0.00 0.00 0.41 0.00 0.00 0.08 0.49 0.10 0.00 -0.36 0.01 0.00 -0.23 0.10 0.00 -0.15 -0.16 0.00 -0.30 -0.11 0.00 -0.08 -0.14 0.00 -0.12 0.02 0.00 -0.12 -0.04 0.00 0.15 0.01 0.00 -0.06 0.03 0.00 -0.25 -0.08 0.00 0.03 -0.03 0.00 -0.01 -0.02 0.00 -0.45 0.09 0.00 -0.17 -0.09 0.00 -0.05 -0.06 0.00 -0.11 0.02 0.00 0.08 0.13 0.00 0.02 -0.22 0.00 -0.07 -0.20 0.00 -0.10 0.09 0.00 0.10 -0.08 0.00 0.20 -0.05 0.00 -0.03 0.20 0.00 0.03 0.20 0.00 -0.36 0.17 0.00 0.36 -0.15 0.00 0.44 -0.02 0.00 -0.26 0.15 0.00 0.15 0.31 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.08 0.00 0.00 -0.17 0.00 0.00 -0.16 0.00 0.00 0.21 0.00 0.00 0.21 0.00 0.00 -0.04 0.00 0.00 -0.11 0.00 0.00 -0.11 0.00 0.00 0.65 0.00 0.00 0.63 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 0.21 0.00 0.00 -0.10 0.00 0.00 0.00 0.00 0.00 -0.10 0.00 0.00 0.01 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 0.00 -0.08 0.00 0.00 0.06 0.00 0.00 0.13 0.00 0.00 0.09 0.00 0.00 0.08 0.00 0.00 -0.91 0.00 0.00 0.25 0.08 0.04 0.00 0.11 -0.08 0.00 0.16 -0.13 0.00 0.13 -0.01 0.00 0.00 0.00 0.00 0.06 0.22 0.00 -0.34 -0.13 0.00 0.16 -0.12 0.00 -0.12 0.08 0.00 -0.41 0.07 0.00 0.01 0.24 0.00 -0.41 -0.11 0.00 0.13 -0.13 0.00 0.18 -0.13 0.00 -0.41 0.08 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.13 0.00 0.00 0.06 0.00 0.00 -0.09 0.00 0.00 0.12 0.00 0.00 0.04 0.00 0.00 0.25 0.00 0.00 -0.14 0.00 0.00 -0.23 0.00 0.00 0.04 0.00 0.00 0.22 0.00 0.00 -0.70 0.00 0.00 -0.53 0.00 0.00 0.00 0.00 0.00 -0.11 0.00 0.00 0.24 0.00 0.00 0.08 0.00 0.00 0.10 0.00 0.00 0.04 0.00 0.00 -0.03 0.00 0.00 -0.21 0.00 0.00 -0.08 0.00 0.00 0.04 0.00 0.00 -0.03 0.00 0.00 -0.13 0.00 0.00 -0.36 0.00 0.00 -0.84 0.00 0.00 0.09 -0.11 -0.01 0.00 -0.17 -0.13 0.00 -0.01 -0.08 0.00 0.17 -0.07 0.00 -0.18 0.10 0.00 0.26 -0.12 0.00 -0.07 0.40 0.00 0.11 -0.20 0.00 0.30 0.00 0.00 -0.05 0.19 0.00 0.24 -0.11 0.00 0.02 0.38 0.00 0.09 -0.20 0.00 -0.14 -0.16 0.00 -0.34 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.03 0.00 0.00 0.29 0.00 0.00 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               <property>
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         </module>
      </module>
   </module>
</module>
