<?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-KIMIK2019</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000018747</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">25-Apr-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="0.8612"
                        y3="-2.7396"
                        z3="-0.0002"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="0.8612"
                        y3="2.7396"
                        z3="0.0001"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.3988"
                        y3="0.0000"
                        z3="0.0002"/>
                  <atom elementType="N"
                        id="a4"
                        x3="3.3433"
                        y3="-0.0001"
                        z3="-0.0001"/>
                  <atom elementType="C" id="a5" x3="0.7524" y3="0.0000" z3="0.0003"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.0375"
                        y3="0.0000"
                        z3="-0.0002"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.0548"
                        y3="-1.2080"
                        z3="0.0003"/>
                  <atom elementType="C" id="a8" x3="0.0549" y3="1.2081" z3="0.0000"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.3401"
                        y3="-1.2079"
                        z3="0.0000"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.3401"
                        y3="1.2079"
                        z3="-0.0003"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.1887"
                        y3="0.0000"
                        z3="0.0000"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.8881"
                        y3="-2.1475"
                        z3="0.0001"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.8944"
                        y3="2.1438"
                        z3="-0.0004"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-3.7146"
                        y3="-0.9199"
                        z3="0.0003"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
               </bondArray>
               <formula concise="C 7 H 3 Cl 2 N 1 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">184.98699999999997</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/C7H3Cl2NO/c8-6-1-4(11)2-7(9)5(6)3-10/h1-2,11H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,11,6,5,7,8,1,2,4,3/E:(1,2)(6,7)(8,9)/CRV:1.3,2.3,3.2,4.3,5.3,6.3,7.3,10.1/rA:14ClClON1C3C3C3C3C3C3C2HHH/rB:;;;;s3;s1s5;s2s5;s6s7;s6s8;s4s5;s9;s10;s3;/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-4656.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=000018747.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">000018747</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="14">35 35 16 14 12 12 12 12 12 12 12 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="14">34.9688527 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="14">3 3 0 2 0 0 0 0 0 0 0 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="14">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="14">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="14">1 2 3 3 4 5 5 5 6 6 7 8 9 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="14">7 8 6 14 11 7 8 11 9 10 9 10 12 13</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="14">1.7309 1.7308 1.3613 0.9726 1.1546 1.395 1.395 1.4363 1.3948 1.3948 1.3949 1.395 1.0877 1.0877</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="14">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="19">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="19">6 7 7 8 3 3 9 1 1 5 2 2 5 6 6 7 6 6 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="19">3 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="19">14 8 11 11 9 10 10 5 9 9 5 10 10 7 12 12 8 13 13</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="19">108.9473 119.9942 120.0057 120.0001 120.0007 120.0007 119.9987 122.2271 117.7713 120.0016 122.2341 117.774 119.9919 120.0048 119.7475 120.2478 120.0089 119.3626 120.6285</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="19">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="2">A20 A21</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="2">4 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="2">11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="2">5 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="2">1 1</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="2">-1 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">179.995</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="2">estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.9922</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="26">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">14 14 8 8 11 11 7 7 11 11 3 3 10 10 3 3 9 9 1 1 5 5 2 2 5 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="26">6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 9 9 9 9 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="26">9 10 1 9 1 9 2 10 2 10 7 12 7 12 8 13 8 13 6 12 6 12 6 13 6 13</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="26">-0.0188 -179.9946 179.9662 0.0 -0.0057 -179.972 179.9954 0.0 -0.0326 179.972 -179.9663 0.0228 0.0095 179.9986 179.9663 -0.0208 -0.0095 -179.9966 -179.9724 0.0385 -0.0047 -179.9938 -179.9909 -0.0039 0.0047 179.9917</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </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">71</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">14</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">14</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">14</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= 3240 NPrTT= 16169 LenC2= 2940 LenP2D= 10149.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 132 RedAO= T EigKep= 3.62D-04 NBF= 132</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 6 out of a maximum of 71</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="36">0.01610 0.02155 0.02155 0.02155 0.02156 0.02156 0.02156 0.02157 0.02158 0.02166 0.02204 0.07853 0.14447 0.16015 0.16710 0.17161 0.23542 0.23672 0.24142 0.25012 0.25214 0.25424 0.28959 0.32395 0.35061 0.35192 0.40320 0.41682 0.42525 0.45336 0.46013 0.46565 0.49645 0.52576 0.53193 1.12963</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.53428201D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00047541 0.00000042</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000040 0.00000009</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="61">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="61">3.41699 3.41473 2.63265 1.87004 2.25921 2.68956 2.69708 2.70758 2.67811 2.67436 2.65123 2.64447 2.06880 2.06313 1.95476 2.03211 2.12497 2.12611 2.14381 2.02833 2.11105 2.07965 2.06356 2.13998 2.07580 2.06658 2.14080 2.07062 2.11851 2.09405 2.07181 2.08768 2.12369 3.14028 3.14111 -0.00003 3.14156 3.14159 0.00000 0.00001 -3.14158 -3.14159 0.00000 -0.00001 3.14158 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 -0.00001 3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00001 -3.14159</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="61">0.00019 0.00014 -0.00003 0.00004 -0.00002 -0.00004 0.00006 0.00000 0.00007 0.00009 0.00006 -0.00001 0.00003 0.00002 0.00005 -0.00005 0.00005 0.00000 0.00004 -0.00001 -0.00003 0.00001 -0.00007 0.00006 -0.00005 -0.00001 0.00005 -0.00002 0.00004 -0.00001 -0.00001 0.00000 0.00001 0.00007 0.00004 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="61">0.00057 0.00058 0.00018 0.00005 0.00002 -0.00007 0.00000 -0.00025 -0.00015 0.00011 -0.00011 -0.00021 -0.00009 -0.00008 0.00008 -0.00046 0.00021 0.00025 0.00000 -0.00006 0.00005 -0.00027 -0.00016 0.00043 -0.00027 -0.00005 0.00032 -0.00021 0.00014 0.00007 -0.00013 -0.00006 0.00019 0.00088 0.00016 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="61">0.00036 0.00020 -0.00019 0.00003 -0.00004 -0.00007 0.00014 0.00014 0.00026 0.00015 0.00020 0.00008 0.00014 0.00011 0.00012 -0.00001 0.00013 -0.00012 0.00017 -0.00009 -0.00008 0.00017 -0.00020 0.00004 -0.00001 -0.00004 0.00005 0.00000 0.00015 -0.00015 0.00001 0.00001 -0.00001 -0.00020 0.00157 0.00001 0.00001 0.00000 -0.00002 -0.00002 -0.00005 0.00001 0.00001 0.00003 0.00004 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="61">0.00093 0.00078 -0.00001 0.00007 -0.00002 -0.00014 0.00014 -0.00012 0.00011 0.00026 0.00008 -0.00013 0.00005 0.00003 0.00020 -0.00047 0.00034 0.00013 0.00018 -0.00015 -0.00003 -0.00010 -0.00036 0.00046 -0.00028 -0.00009 0.00037 -0.00021 0.00029 -0.00008 -0.00012 -0.00005 0.00017 0.00068 0.00172 0.00001 0.00002 0.00000 -0.00002 -0.00003 -0.00004 0.00001 0.00002 0.00003 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="61">3.41792 3.41552 2.63264 1.87011 2.25919 2.68942 2.69722 2.70747 2.67823 2.67462 2.65132 2.64434 2.06885 2.06316 1.95496 2.03163 2.12531 2.12624 2.14398 2.02818 2.11102 2.07954 2.06320 2.14045 2.07552 2.06649 2.14118 2.07041 2.11880 2.09397 2.07169 2.08763 2.12387 3.14096 3.14283 -0.00002 3.14158 3.14158 -0.00002 -0.00002 3.14156 -3.14158 0.00002 0.00002 -3.14156 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00001 -3.14158 -3.14159 0.00000 -0.00001 3.14158</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">0.000186 0.000043 0.002212 0.000475</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">-3.117330e-07</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="14">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="14">1 2 3 3 4 5 5 5 6 6 7 8 9 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="14">7 8 6 14 11 7 8 11 9 10 9 10 12 13</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="14">1.8082 1.807 1.3931 0.9896 1.1955 1.4233 1.4272 1.4328 1.4172 1.4152 1.403 1.3994 1.0948 1.0918</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="14">-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="19">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="19">6 7 7 8 3 3 9 1 1 5 2 2 5 6 6 7 6 6 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="19">3 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="19">14 8 11 11 9 10 10 5 9 9 5 10 10 7 12 12 8 13 13</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="19">111.9995 116.4311 121.7518 121.8171 122.8311 116.2148 120.9542 119.1549 118.233 122.6121 118.9346 118.4063 122.6591 118.6376 121.3819 119.9804 118.706 119.6153 121.6787</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="19">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-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>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="1">A20</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="1">4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="1">11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="1">5</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="1">1</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="1">-1</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">179.9247</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="3">-DE/DX|=|0.0001</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="25">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="25">14 14 8 8 11 11 7 7 11 11 3 3 10 10 3 3 9 9 1 1 5 5 2 2 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="25">3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="25">6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 9 9 9 9 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="25">9 10 1 9 1 9 2 10 2 10 7 12 7 12 8 13 8 13 6 12 6 12 6 13 6</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="25">-0.0018 179.9982 179.9997 0.0 0.0005 180.0007 -180.0 -0.0001 -0.0008 -180.0009 -179.9998 0.0001 0.0003 180.0002 179.9997 0.0 -0.0004 -180.0001 -179.9998 0.0003 0.0 -180.0 -179.9998 -0.0001 0.0003</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="25">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="0.8612"
                                 y3="-2.7396"
                                 z3="-0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="0.8612"
                                 y3="2.7396"
                                 z3="0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.3988"
                                 y3="0.0000"
                                 z3="0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.3433"
                                 y3="-0.0001"
                                 z3="-0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a5" x3="0.7524" y3="0.0000" z3="0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.0375"
                                 y3="0.0000"
                                 z3="-0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.0548"
                                 y3="-1.2080"
                                 z3="0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="0.0549" y3="1.2081" z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.3401"
                                 y3="-1.2079"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.3401"
                                 y3="1.2079"
                                 z3="-0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.1887"
                                 y3="0.0000"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.8881"
                                 y3="-2.1475"
                                 z3="0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.8944"
                                 y3="2.1438"
                                 z3="-0.0004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-3.7146"
                                 y3="-0.9199"
                                 z3="0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 3 Cl 2 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">184.98699999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H3Cl2NO/c8-6-1-4(11)2-7(9)5(6)3-10/h1-2,11H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,11,6,5,7,8,1,2,4,3/E:(1,2)(6,7)(8,9)/CRV:1.3,2.3,3.2,4.3,5.3,6.3,7.3,10.1/rA:14ClClON1C3C3C3C3C3C3C2HHH/rB:;;;;s3;s1s5;s2s5;s6s7;s6s8;s4s5;s9;s10;s3;/rC:;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="105">0.000000 5.479200 0.000000 5.064880 5.064880 0.000000 3.696712 3.696860 6.742100 0.000000 2.741760 2.741760 4.151200 2.590900 0.000000 3.988467 3.988467 1.361300 5.380800 2.789900 0.000000 1.730919 4.029122 3.658773 3.503321 1.394959 2.415985 0.000000 4.029200 1.730784 3.658900 3.503330 1.394995 2.416122 2.416100 0.000000 2.681758 4.519787 2.386895 4.836633 2.416108 1.394772 1.394900 2.789817 0.000000 4.519787 2.681758 2.386895 4.836683 2.416108 1.394772 2.789681 1.395000 2.415800 0.000000 3.044284 3.044284 5.587500 1.154600 1.436300 4.226200 2.452100 2.452062 3.729806 3.729806 0.000000 2.812336 5.607352 2.625637 5.654987 3.403527 2.152691 2.158129 3.877538 1.087728 3.399855 4.607825 0.000000 5.607221 2.819275 2.618988 5.659488 3.406087 2.148571 3.877363 2.162245 3.397226 1.087730 4.611679 4.291305 0.000000 4.924353 5.859171 0.972597 7.117583 4.560735 1.912820 3.780394 4.328685 2.391902 3.188383 5.974543 2.200705 3.563620 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8900180 0.8347566 0.4307510</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="42">-10.00491 -10.00284 -9.97579 -9.95368 -9.94795 -9.94237 -9.21968 -9.21674 -7.04547 -7.04257 -7.03154 -7.03066 -7.02863 -7.02768 -1.03356 -0.88155 -0.85641 -0.84650 -0.79185 -0.73761 -0.70616 -0.62722 -0.59601 -0.54152 -0.53406 -0.49395 -0.44487 -0.43227 -0.42516 -0.41594 -0.38916 -0.38166 -0.35478 -0.34795 -0.32857 -0.31895 -0.30848 -0.30227 -0.29306 -0.28853 -0.24895 -0.23858</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="85">-0.08693 -0.08073 -0.03534 -0.01240 0.00090 0.01967 0.02265 0.09309 0.10054 0.12259 0.14048 0.16311 0.16993 0.19055 0.23132 0.24264 0.25093 0.27435 0.27656 0.30304 0.30330 0.32624 0.33171 0.33624 0.35207 0.35869 0.37290 0.37531 0.38130 0.39277 0.40370 0.41736 0.43870 0.46671 0.47819 0.49929 0.51694 0.54966 0.58623 0.60604 0.63221 0.63662 0.66314 0.67120 0.67823 0.68211 0.69390 0.71454 0.73135 0.74703 0.83740 0.86082 0.87931 0.90063 0.91363 0.93986 1.02515 1.03155 1.06875 1.08298 1.11780 1.13357 1.24297 1.35101 1.36458 1.69232 5.84795 5.85334 5.86866 5.88326 5.88530 5.91145 8.83038 8.87829 22.20073 22.47761 22.54347 22.59993 22.64766 22.65903 22.76299 31.49571 41.48269 217.74249 217.80326</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="132">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                        <scalar dataType="xsd:string" dictRef="x:label">4   N  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">12  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>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="132">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="132">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="132">0.74383 1.22401 0.97481 1.00921 1.09637 0.91763 1.79969 1.78628 1.80230 0.22684 0.22806 0.22725 0.89249 0.72070 0.91872 0.84560 0.58749 0.94152 0.74383 1.22401 0.97481 1.00924 1.09693 0.91707 1.79972 1.78625 1.80226 0.22682 0.22806 0.22725 0.89305 0.72047 0.91824 0.84377 0.58525 0.94071 1.13225 0.85946 0.94989 0.88310 1.04103 1.13108 1.30816 0.26384 0.31131 0.51336 1.16037 0.82963 0.94911 0.74485 1.09459 0.81232 0.83023 0.14610 0.18937 0.20901 1.17418 0.81395 0.74975 0.33346 0.87665 0.91684 0.88440 -0.06275 -0.57174 0.19034 1.17440 0.81403 0.78262 0.24382 0.78615 0.97584 0.80118 -0.00746 -0.14890 0.18323 1.17435 0.81382 0.74479 0.69854 0.92869 0.83976 0.82853 0.13935 -0.07366 0.24599 1.17435 0.81383 0.74494 0.69815 0.93217 0.83925 0.82618 0.13412 -0.08065 0.25328 1.17424 0.81410 0.74283 0.51527 0.90984 0.92723 0.83468 0.11864 0.14928 0.25666 1.17426 0.81409 0.74677 0.51366 0.90830 0.94093 0.81281 0.06580 0.18888 0.22525 1.17450 0.81364 0.77679 0.27998 0.95918 0.81074 0.81028 0.14787 0.27250 0.20820 0.51281 0.23110 0.50812 0.20196 0.49102 0.14244</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-5.6260 -1.6011 0.0002</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.8494</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-84.6045 -71.3926 -77.0042</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">7.0005 0.0004 -0.0007</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-6.9374 6.2745 0.6629 7.0005 0.0004 -0.0007</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-104.2338 1.6258 0.0007 -21.6473 -27.2164 0.0054 -6.0545 0.5973 -0.0015 0.0048</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1603.7530 -1358.6354 -80.0030 103.4592 0.0026 -1.2567 -0.0077 0.0027 -0.0141 -423.1705 -257.0285 -254.2989 -0.0152 -0.0025 -1.5044</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="0.946802"
                                 y3="-2.791957"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="0.90378"
                                 y3="2.787571"
                                 z3="-0.000189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.445945"
                                 y3="0.047573"
                                 z3="0.000102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.4232"
                                 y3="0.016044"
                                 z3="0.000297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.794956"
                                 y3="-0.002751"
                                 z3="-0.000085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.054579"
                                 y3="-0.022648"
                                 z3="0.000041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.055381"
                                 y3="-1.218763"
                                 z3="-0.00001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.033132"
                                 y3="1.204153"
                                 z3="-0.000095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.347227"
                                 y3="-1.250696"
                                 z3="0.000052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.366227"
                                 y3="1.213874"
                                 z3="-0.000038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.227704"
                                 y3="0.008351"
                                 z3="-0.000163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.872558"
                                 y3="-2.211179"
                                 z3="0.000109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.933104"
                                 y3="2.146931"
                                 z3="-0.000047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-3.862417"
                                 y3="-0.850102"
                                 z3="0.000126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 3 Cl 2 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">184.98699999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H3Cl2NO/c8-6-1-4(11)2-7(9)5(6)3-10/h1-2,11H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,11,6,5,7,8,1,2,4,3/E:(1,2)(6,7)(8,9)/CRV:1.3,2.3,3.2,4.3,5.3,6.3,7.3,10.1/rA:14ClClON1C3C3C3C3C3C3C2HHH/rB:;;;;s3;s1s5;s2s5;s6s7;s6s8;s4s5;s9;s10;s3;/rC:;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="105">0.000000 5.579694 0.000000 5.230599 5.140787 0.000000 3.743984 3.745509 6.869218 0.000000 2.793337 2.792443 4.241200 2.628311 0.000000 4.083793 4.080346 1.393136 5.477916 2.849605 0.000000 1.808196 4.095179 3.723291 3.587054 1.423256 2.425412 0.000000 4.099230 1.806998 3.666286 3.592236 1.427232 2.421483 2.423018 0.000000 2.763704 4.623270 2.467817 4.935748 2.479177 1.417197 1.402972 2.816323 0.000000 4.625666 2.762146 2.384426 4.936943 2.480098 1.415209 2.817568 1.399393 2.464643 0.000000 3.079357 3.078447 5.673785 1.195521 1.432791 4.282396 2.494954 2.499217 3.790163 3.790729 0.000000 2.878558 5.718003 2.752727 5.745049 3.463061 2.196087 2.168373 3.911029 1.094761 3.462277 4.662453 0.000000 5.717209 2.908320 2.587662 5.764605 3.473247 2.172977 3.909216 2.180577 3.447770 1.091762 4.678231 4.358531 0.000000 5.186462 5.995773 0.989580 7.336922 4.733828 1.988204 3.935105 4.404006 2.546891 3.238975 6.150327 2.410823 3.564331 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8516954 0.8067308 0.4143018</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= 129 129 129 129 129 MxSgAt= 14 MxSgA2= 14.</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">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">14</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">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">14</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">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">14</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">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">14</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">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">14</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= 3240 NPrTT= 16169 LenC2= 2927 LenP2D= 10044.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 132 RedAO= T EigKep= 4.40D-04 NBF= 132</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 129 129 129 129 129 MxSgAt= 14 MxSgA2= 14.</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">-1317.71872261190</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1317.72158406917</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002861457274</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1317.82634251151</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.104758442341</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1317.52903443221</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.297308079304</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1317.88965334126</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.360618909051</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1317.91450810123</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.024854759971</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1317.91521371653</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000705615293</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1317.91524170778</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027991256</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1317.91524879519</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007087404</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1317.91522432127</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000024473914</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1317.91522442878</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000107503</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1317.91522415206</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000276714</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1317.91522465537</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000503305</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1317.91522469564</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000040272</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1317.91522469621</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000568</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1317.91522469624</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1317.91522469624</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1317.91522470</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.314222370985e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.533234417786e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.191363322901e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=39779717.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       72434 IEndB=       72434 NGot=   939524096 MDV=   900920632</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   900920632 LenY=   900902767</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=   8778 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-2.21343934e+00 -6.29936826e-01 9.33444877e-05</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="14">17 17 8 7 6 6 6 6 6 6 6 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019235723 -0.028199110 0.000008957</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018742549 0.027386128 -0.000001729</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017627743 0.016877313 -0.000020333</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.091633099 0.000002688 -0.000014953</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.039370891 -0.001214342 -0.000024752</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012807124 -0.001357905 0.000033114</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.027932466 0.010174250 -0.000038303</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.030454056 -0.010695531 0.000000802</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003497459 -0.012986134 0.000018319</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006623653 0.016344136 0.000003809</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.087762334 -0.000223677 0.000036611</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001095772 -0.006382911 -0.000003541</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002004653 0.002973208 -0.000000687</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011786167 -0.012698113 0.000002688</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.091633099</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.023629479</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1317.92741681809</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1317.92889648974</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001479671654</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1317.92886073716</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000035752578</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1317.92891918981</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000058452649</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1317.92893608166</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016891848</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1317.92893984619</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003764534</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1317.92894579672</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005950524</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1317.92894606976</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000273044</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1317.92894590207</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000167693</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1317.92894610236</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000200295</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1317.92894610959</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007227</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1317.92894611002</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000428</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1317.92894611009</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000067</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1317.92894611008</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">-1317.92894611010</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000019</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">-1317.92894611</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.313425661122e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.504482459263e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.177551205568e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=39779717.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       72434 IEndB=       72434 NGot=   939524096 MDV=   900920632</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   900920632 LenY=   900902767</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=   8778 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="132">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132</array>
                     <array dataType="xsd:string" dictRef="x:label" size="132">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="132">-100.735844 -100.732564 -18.837957 -14.028367 -10.023059 -10.014243 -10.011761 -9.985176 -9.962845 -9.958667 -9.951652 -9.214732 -9.211451 -7.040896 -7.037629 -7.026693 -7.026017 -7.023436 -7.022697 -1.018981 -0.866662 -0.841654 -0.824139 -0.782131 -0.734825 -0.708184 -0.628291 -0.591448 -0.542866 -0.531823 -0.488025 -0.439616 -0.426829 -0.418472 -0.417658 -0.385045 -0.374570 -0.349052 -0.343416 -0.321170 -0.313205 -0.312714 -0.300134 -0.288902 -0.287246 -0.253477 -0.239917 -0.099529 -0.085027 -0.063503 -0.030583 -0.018976 0.000012 0.008181 0.083041 0.087118 0.114477 0.132690 0.140867 0.155728 0.185484 0.231451 0.235084 0.246303 0.262493 0.276753 0.301057 0.301818 0.313169 0.335162 0.340488 0.348563 0.357425 0.366560 0.372243 0.377069 0.387292 0.391583 0.401553 0.436204 0.455683 0.470749 0.500782 0.511838 0.531325 0.580487 0.586816 0.621586 0.627979 0.659879 0.661741 0.677678 0.677839 0.687233 0.711151 0.726496 0.745438 0.818848 0.843175 0.851216 0.875126 0.911155 0.931778 0.997553 1.022209 1.059424 1.065891 1.101071 1.138197 1.237817 1.333111 1.360046 1.676624 5.850400 5.855116 5.872102 5.886589 5.888961 5.911274 8.780712 8.838020 22.191708 22.466809 22.529749 22.578912 22.633828 22.643533 22.731438 31.477357 41.472883 217.680307 217.750351</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="132">137.016825 137.016831 29.116572 22.047950 15.957445 15.955692 15.955735 15.954235 15.947999 15.953698 15.953513 21.398297 21.398290 20.478726 20.478694 20.497831 20.498227 20.497802 20.498284 2.585083 1.885082 2.202617 2.526007 2.473198 2.001330 2.094216 1.855019 1.864605 1.653805 1.693600 1.519903 1.742513 1.783733 1.848675 1.150724 1.917856 1.555923 2.230255 1.731079 1.646906 2.022352 1.603592 2.389811 2.376627 2.179100 1.814347 1.742228 1.797876 1.594542 2.805405 1.989863 2.474423 1.696011 1.867624 1.740777 2.052357 1.917719 1.490484 2.508330 1.296774 1.161159 1.271778 1.454561 1.083007 1.506949 1.361340 1.956349 1.391378 1.741348 1.570875 2.425057 2.060145 1.439276 2.622852 1.543432 1.877554 1.958069 2.124619 1.457240 1.582174 2.162833 2.011444 2.555094 1.688161 3.354557 2.297217 2.820367 2.881351 2.562970 2.665690 2.530765 2.357123 3.200954 2.365687 2.904680 2.900030 2.616121 3.394464 3.555946 3.022518 3.030788 2.855460 2.921081 3.212594 3.018506 3.115121 2.946995 3.454336 3.493169 3.007381 3.167963 4.006438 5.065051 16.515365 16.515312 16.562948 16.535565 16.567136 16.509304 34.855861 34.901248 57.410418 57.406791 57.406649 57.409063 57.395798 57.397276 57.383220 80.058794 105.845944 561.922163 561.999593</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.313425661122D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT410.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-25T04:22:35.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="14">Cl Cl O N C C C C C C C H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="14">0.057181 0.062253 -0.393477 0.034419 0.694933 0.395093 -0.340149 -0.335607 -0.442773 -0.390755 -0.253669 0.256089 0.289920 0.366540</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="42">-10.01424 -10.01176 -9.98518 -9.96285 -9.95867 -9.95165 -9.21473 -9.21145 -7.04090 -7.03763 -7.02669 -7.02602 -7.02344 -7.02270 -1.01898 -0.86666 -0.84165 -0.82414 -0.78213 -0.73483 -0.70818 -0.62829 -0.59145 -0.54287 -0.53182 -0.48802 -0.43962 -0.42683 -0.41847 -0.41766 -0.38504 -0.37457 -0.34905 -0.34342 -0.32117 -0.31321 -0.31271 -0.30013 -0.28890 -0.28725 -0.25348 -0.23992</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="85">-0.09953 -0.08503 -0.06350 -0.03058 -0.01898 0.00001 0.00818 0.08304 0.08712 0.11448 0.13269 0.14087 0.15573 0.18548 0.23145 0.23508 0.24630 0.26249 0.27675 0.30106 0.30182 0.31317 0.33516 0.34049 0.34856 0.35743 0.36656 0.37224 0.37707 0.38729 0.39158 0.40155 0.43620 0.45568 0.47075 0.50078 0.51184 0.53132 0.58049 0.58682 0.62159 0.62798 0.65988 0.66174 0.67768 0.67784 0.68723 0.71115 0.72650 0.74544 0.81885 0.84317 0.85122 0.87513 0.91116 0.93178 0.99755 1.02221 1.05942 1.06589 1.10107 1.13820 1.23782 1.33311 1.36005 1.67662 5.85040 5.85512 5.87210 5.88659 5.88896 5.91127 8.78071 8.83802 22.19171 22.46681 22.52975 22.57891 22.63383 22.64353 22.73144 31.47736 41.47288 217.68031 217.75035</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="132">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="132">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="132">-100.73584 -100.73256 -18.83796 -14.02837 -10.02306 -10.01424 -10.01176 -9.98518 -9.96285 -9.95867 -9.95165 -9.21473 -9.21145 -7.04090 -7.03763 -7.02669 -7.02602 -7.02344 -7.02270 -1.01898 -0.86666 -0.84165 -0.82414 -0.78213 -0.73483 -0.70818 -0.62829 -0.59145 -0.54287 -0.53182 -0.48802 -0.43962 -0.42683 -0.41847 -0.41766 -0.38504 -0.37457 -0.34905 -0.34342 -0.32117 -0.31321 -0.31271 -0.30013 -0.28890 -0.28725 -0.25348 -0.23992 -0.09953 -0.08503 -0.06350 -0.03058 -0.01898 0.00001 0.00818 0.08304 0.08712 0.11448 0.13269 0.14087 0.15573 0.18548 0.23145 0.23508 0.24630 0.26249 0.27675 0.30106 0.30182 0.31317 0.33516 0.34049 0.34856 0.35743 0.36656 0.37224 0.37707 0.38729 0.39158 0.40155 0.43620 0.45568 0.47075 0.50078 0.51184 0.53132 0.58049 0.58682 0.62159 0.62798 0.65988 0.66174 0.67768 0.67784 0.68723 0.71115 0.72650 0.74544 0.81885 0.84317 0.85122 0.87513 0.91116 0.93178 0.99755 1.02221 1.05942 1.06589 1.10107 1.13820 1.23782 1.33311 1.36005 1.67662 5.85040 5.85512 5.87210 5.88659 5.88896 5.91127 8.78071 8.83802 22.19171 22.46681 22.52975 22.57891 22.63383 22.64353 22.73144 31.47736 41.47288 217.68031 217.75035</array>
                        <matrix cols="132"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="132">0.39718 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11684 -0.00028 0.00141 0.00000 0.00000 -0.00006 0.00000 0.00000 0.00011 0.01055 -0.00631 -0.02021 0.01851 -0.00996 -0.01245 0.00177 0.01046 -0.00302 0.00523 0.00211 -0.00456 0.00723 -0.00300 0.00000 0.00149 0.00000 -0.00086 0.00000 0.00000 0.00002 0.00061 0.00025 -0.00050 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00731 -0.00077 0.00726 -0.00187 0.00000 0.00392 0.00000 0.00227 -0.00204 -0.00224 -0.00293 0.00579 -0.00001 0.00359 -0.00284 -0.00243 0.00000 -0.00600 0.00000 -0.00001 -0.00059 0.00462 0.00503 0.00000 -0.00316 0.00000 -0.00352 0.00390 0.00065 -0.00001 -0.00501 -0.00490 -0.00222 -0.00863 0.00000 0.00409 0.00000 0.00228 0.00478 -0.00200 0.00110 0.00000 -0.00207 0.00008 -0.00276 0.00000 -0.00002 0.00213 -0.00378 0.00257 0.00103 -0.00362 0.01374 -0.00180 0.00499 -0.00184 0.00401 0.00953 -0.01533 -0.01302 -0.00862 -0.00305 0.00850 0.00082 0.00000 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                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-3.7816164,3.7151648,0.0664516,5.2984853,-0.0013787,-0.0002765</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C7H3Cl2N1O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-2.4160542 -0.6534199 -0.0001088</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="0.94680245"
                        y3="-2.79195731"
                        z3="-0.00000029">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000072785 -0.000172595 -0.000000282</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000078469 0.000121266 -0.000000419</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000068495 0.000023303 -0.000000415</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000018726 0.000030562 -0.000018034</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000105253 -0.000077169 -0.000015652</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000111764 -0.000020286 -0.000000566</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000039247 0.000289934 -0.000001432</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000167356 -0.000136072 -0.000001165</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000027479 -0.000075608 0.000000947</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000072616 0.000104275 0.000001449</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000016886 -0.000036297 0.000034818</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000006774 -0.000039278 0.000000291</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000016334 0.000011784 0.000000156</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000040372 -0.000023819 0.000000301</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="0.90377971"
                        y3="2.78757077"
                        z3="-0.00018943"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.44594502"
                        y3="0.0475729"
                        z3="0.00010205"/>
                  <atom elementType="N"
                        id="a4"
                        x3="3.42320035"
                        y3="0.01604419"
                        z3="0.00029713"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.79495645"
                        y3="-0.00275072"
                        z3="-0.00008473"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.05457944"
                        y3="-0.02264829"
                        z3="0.0000405"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.05538143"
                        y3="-1.21876287"
                        z3="-0.00000959"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.03313237"
                        y3="1.20415256"
                        z3="-0.00009515"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.34722708"
                        y3="-1.25069587"
                        z3="0.00005247"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.36622675"
                        y3="1.21387381"
                        z3="-0.00003775"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.22770446"
                        y3="0.00835143"
                        z3="-0.00016314"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.87255842"
                        y3="-2.21117933"
                        z3="0.00010918"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.93310382"
                        y3="2.14693086"
                        z3="-0.0000468"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-3.86241669"
                        y3="-0.85010215"
                        z3="0.00012555"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">184.98699999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C7H3Cl2NO/c8-6-1-4(11)2-7(9)5(6)3-10/h1-2,11H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,11,6,5,7,8,1,2,4,3/E:(1,2)(6,7)(8,9)/CRV:1.3,2.3,3.2,4.3,5.3,6.3,7.3,10.1/rA:14ClClON1C3C3C3C3C3C3C2HHH/rB:;;;;s3;s1s5;s2s5;s6s7;s6s8;s4s5;s9;s10;s3;/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-KIMIK2019</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000018747</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">25-Apr-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">36</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C7H3Cl2NO)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="0.9468"
                        y3="-2.79196"
                        z3="0.0000"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="0.90378"
                        y3="2.78757"
                        z3="-0.00019"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.44595"
                        y3="0.04757"
                        z3="0.0001"/>
                  <atom elementType="N"
                        id="a4"
                        x3="3.4232"
                        y3="0.01604"
                        z3="0.0003"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.79496"
                        y3="-0.00275"
                        z3="-0.00009"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.05458"
                        y3="-0.02265"
                        z3="0.00004"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.05538"
                        y3="-1.21876"
                        z3="-0.00001"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.03313"
                        y3="1.20415"
                        z3="-0.0001"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.34723"
                        y3="-1.2507"
                        z3="0.00005"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.36623"
                        y3="1.21387"
                        z3="-0.00004"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.2277"
                        y3="0.00835"
                        z3="-0.00016"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.87256"
                        y3="-2.21118"
                        z3="0.00011"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.9331"
                        y3="2.14693"
                        z3="-0.00005"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-3.86242"
                        y3="-0.8501"
                        z3="0.00013"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
               </bondArray>
               <formula concise="C 7 H 3 Cl 2 N 1 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">184.98699999999997</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/C7H3Cl2NO/c8-6-1-4(11)2-7(9)5(6)3-10/h1-2,11H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,11,6,5,7,8,1,2,4,3/E:(1,2)(6,7)(8,9)/CRV:1.3,2.3,3.2,4.3,5.3,6.3,7.3,10.1/rA:14ClClON1C3C3C3C3C3C3C2HHH/rB:;;;;s3;s1s5;s2s5;s6s7;s6s8;s4s5;s9;s10;s3;/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-5032.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=000018747-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">000018747</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="14">35 35 16 14 12 12 12 12 12 12 12 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="14">34.9688527 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="14">3 3 0 2 0 0 0 0 0 0 0 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="14">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">0.000213 0.000070 0.001032 0.000375</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">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.720366e-07</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>
                  </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="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">695.5766654963</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">132</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">300</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">132</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">47</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">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">14</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="0.946802"
                                 y3="-2.791957"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="0.90378"
                                 y3="2.787571"
                                 z3="-0.000189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.445945"
                                 y3="0.047573"
                                 z3="0.000102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.4232"
                                 y3="0.016044"
                                 z3="0.000297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.794956"
                                 y3="-0.002751"
                                 z3="-0.000085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.054579"
                                 y3="-0.022648"
                                 z3="0.000041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.055381"
                                 y3="-1.218763"
                                 z3="-0.00001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.033132"
                                 y3="1.204153"
                                 z3="-0.000095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.347227"
                                 y3="-1.250696"
                                 z3="0.000052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.366227"
                                 y3="1.213874"
                                 z3="-0.000038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.227704"
                                 y3="0.008351"
                                 z3="-0.000163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.872558"
                                 y3="-2.211179"
                                 z3="0.000109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.933104"
                                 y3="2.146931"
                                 z3="-0.000047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-3.862417"
                                 y3="-0.850102"
                                 z3="0.000126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 3 Cl 2 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">184.98699999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H3Cl2NO/c8-6-1-4(11)2-7(9)5(6)3-10/h1-2,11H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,11,6,5,7,8,1,2,4,3/E:(1,2)(6,7)(8,9)/CRV:1.3,2.3,3.2,4.3,5.3,6.3,7.3,10.1/rA:14ClClON1C3C3C3C3C3C3C2HHH/rB:;;;;s3;s1s5;s2s5;s6s7;s6s8;s4s5;s9;s10;s3;/rC:;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="105">0.000000 5.579694 0.000000 5.230598 5.140788 0.000000 3.743984 3.745509 6.869217 0.000000 2.793336 2.792443 4.241200 2.628311 0.000000 4.083792 4.080345 1.393137 5.477916 2.849604 0.000000 1.808195 4.095179 3.723290 3.587054 1.423256 2.425412 0.000000 4.099230 1.806998 3.666286 3.592237 1.427233 2.421483 2.423018 0.000000 2.763703 4.623271 2.467817 4.935748 2.479176 1.417197 1.402971 2.816323 0.000000 4.625666 2.762147 2.384426 4.936943 2.480098 1.415209 2.817568 1.399393 2.464643 0.000000 3.079356 3.078447 5.673785 1.195521 1.432791 4.282395 2.494954 2.499218 3.790162 3.790729 0.000000 2.878558 5.718003 2.752727 5.745048 3.463060 2.196087 2.168372 3.911029 1.094760 3.462277 4.662452 0.000000 5.717209 2.908321 2.587661 5.764605 3.473247 2.172977 3.909216 2.180577 3.447770 1.091762 4.678231 4.358531 0.000000 5.186462 5.995773 0.989580 7.336922 4.733828 1.988205 3.935105 4.404006 2.546891 3.238975 6.150326 2.410823 3.564331 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C7H3Cl2NO</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-2.475136"
                                 y3="-1.522126"
                                 z3="0.00002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="2.907471"
                                 y3="-0.052253"
                                 z3="-0.000169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.854703"
                                 y3="3.451138"
                                 z3="0.000122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.873228"
                                 y3="-3.1972"
                                 z3="0.000317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.182264"
                                 y3="-0.66134"
                                 z3="-0.000065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.566413"
                                 y3="2.088156"
                                 z3="0.000061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.182552"
                                 y3="-0.25769"
                                 z3="0.00001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.153938"
                                 y3="0.384052"
                                 z3="-0.000075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.57247"
                                 y3="1.090009"
                                 z3="0.000072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.805118"
                                 y3="1.739273"
                                 z3="-0.000018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.55976"
                                 y3="-2.043507"
                                 z3="-0.000143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-2.635428"
                                 y3="1.351965"
                                 z3="0.000129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.561972"
                                 y3="2.526112"
                                 z3="-0.000027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.829079"
                                 y3="3.62394"
                                 z3="0.000146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 3 Cl 2 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">184.98699999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H3Cl2NO/c8-6-1-4(11)2-7(9)5(6)3-10/h1-2,11H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,11,6,5,7,8,1,2,4,3/E:(1,2)(6,7)(8,9)/CRV:1.3,2.3,3.2,4.3,5.3,6.3,7.3,10.1/rA:14ClClON1C3C3C3C3C3C3C2HHH/rB:;;;;s3;s1s5;s2s5;s6s7;s6s8;s4s5;s9;s10;s3;/rC:;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8516955 0.8067308 0.4143018</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= 3240 NPrTT= 16169 LenC2= 2927 LenP2D= 10044.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 132 RedAO= T EigKep= 4.40D-04 NBF= 132</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 128 129 129 129 129 MxSgAt= 14 MxSgA2= 14.</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">-1317.75345009632</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1317.73355083372</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.019899262603</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1317.82240970549</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.088858871772</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1317.61840474471</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.204004960778</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1317.91122398009</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.292819235374</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1317.92764550483</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.016421524745</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1317.92888218484</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001236680009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1317.92889799789</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015813048</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1317.92890308216</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005084266</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1317.92898343495</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000080352791</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1317.92898328511</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000149840</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1317.92898321861</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000066501</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1317.92898366405</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000445447</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1317.92898371533</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000051273</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1317.92898371849</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003168</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1317.92898371865</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000161</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1317.92898371868</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1317.92898371868</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000004</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">-1317.92898372</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.313425316676e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.504481644030e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.177550678139e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=39779929.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       72646 IEndB=       72646 NGot=   939524096 MDV=   900920420</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   900920420 LenY=   900902555</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=   8778 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    14.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     15 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=11111111111111</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= 939523820 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=39711798.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">42 vectors produced by pass 0 Test12= 8.88D-15 2.22D-09 XBig12= 4.19D+02 1.45D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 42 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">42 vectors produced by pass 1 Test12= 8.88D-15 2.22D-09 XBig12= 1.46D+02 2.69D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">42 vectors produced by pass 2 Test12= 8.88D-15 2.22D-09 XBig12= 1.64D+00 2.12D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">42 vectors produced by pass 3 Test12= 8.88D-15 2.22D-09 XBig12= 3.20D-03 1.08D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">41 vectors produced by pass 4 Test12= 8.88D-15 2.22D-09 XBig12= 1.41D-06 1.66D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">15 vectors produced by pass 5 Test12= 8.88D-15 2.22D-09 XBig12= 2.12D-10 1.76D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 8.88D-15 2.22D-09 XBig12= 2.65D-14 3.10D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.11D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 226 with 45 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 103.94 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">126.317 -8.718 147.083 -0.002 -0.003 38.422</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">245.149 -28.637 336.491 -0.002 -0.017 53.881</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">PT369.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-25T04:24:21.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="47">-100.73585 -100.73258 -18.83796 -14.02837 -10.02307 -10.01425 -10.01177 -9.98518 -9.96285 -9.95868 -9.95167 -9.21474 -9.21146 -7.04090 -7.03764 -7.02670 -7.02603 -7.02345 -7.02271 -1.01899 -0.86667 -0.84166 -0.82414 -0.78214 -0.73483 -0.70819 -0.62830 -0.59145 -0.54287 -0.53183 -0.48803 -0.43962 -0.42683 -0.41848 -0.41767 -0.38505 -0.37457 -0.34906 -0.34342 -0.32117 -0.31321 -0.31272 -0.30014 -0.28891 -0.28725 -0.25348 -0.23992</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="85">-0.09953 -0.08503 -0.06352 -0.03059 -0.01898 0.00000 0.00818 0.08303 0.08711 0.11446 0.13268 0.14086 0.15569 0.18547 0.23130 0.23504 0.24626 0.26244 0.27671 0.30104 0.30180 0.31312 0.33517 0.34048 0.34858 0.35741 0.36657 0.37223 0.37696 0.38728 0.39157 0.40154 0.43620 0.45569 0.47075 0.50080 0.51186 0.53131 0.58047 0.58682 0.62161 0.62799 0.65989 0.66176 0.67770 0.67783 0.68732 0.71114 0.72649 0.74550 0.81884 0.84316 0.85125 0.87512 0.91112 0.93179 0.99748 1.02219 1.05936 1.06589 1.10106 1.13819 1.23775 1.33311 1.36003 1.67662 5.85044 5.85510 5.87209 5.88660 5.88895 5.91129 8.78070 8.83800 22.19170 22.46680 22.52974 22.57890 22.63381 22.64352 22.73143 31.47736 41.47288 217.68030 217.75034</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="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="14">Cl Cl O N C C C C C C C H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="14">0.014912 0.018949 -0.411325 0.007742 0.629891 0.349281 -0.261440 -0.270373 -0.406934 -0.375979 -0.220497 0.262776 0.292754 0.370243</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="11">1 2 3 4 5 6 7 8 9 10 11</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="11">Cl Cl O N C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="11">0.014912 0.018949 -0.041082 0.007742 0.629891 0.349281 -0.261440 -0.270373 -0.144158 -0.083225 -0.220497</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.25032919e+00 2.16828612e+00 -1.08132088e-04</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.26316945e+02 -8.71755764e+00 1.47082529e+02 -2.27899363e-03 -2.81522457e-03 3.84223300e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-4.3149 -0.0028 -0.0028 -0.0011 8.0793 8.6565 71.1951 131.5956 152.3643</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="36">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="36">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="36">71.1936 131.5954 152.3637 183.5504 195.3214 248.1026 259.2374 344.1930 379.8040 386.6126 438.9959 439.9782 487.2750 521.4349 605.2406 612.5429 698.1218 737.7252 768.0066 833.6581 869.4041 919.5152 1041.3024 1140.6134 1183.6366 1200.1746 1274.1740 1363.5233 1418.5750 1461.9121 1556.7428 1614.8043 2188.9357 3155.9538 3195.2384 3583.1320</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="36">15.6161 15.9854 10.3847 21.7209 4.5826 8.3792 6.9080 19.8960 1.1318 13.4481 5.2587 11.7026 11.1803 5.0820 3.2064 6.9905 6.8994 5.2432 10.9432 1.5188 1.5058 8.9642 2.9805 1.3758 1.7120 1.9043 5.4653 4.4753 4.5129 4.1722 7.4145 7.4148 12.6239 1.0932 1.0936 1.0664</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="36">0.0466 0.1631 0.1420 0.4312 0.1030 0.3039 0.2735 1.3887 0.0962 1.1843 0.5971 1.3347 1.5641 0.8141 0.6920 1.5454 1.9812 1.6813 3.8030 0.6219 0.6706 4.4656 1.9041 1.0545 1.4132 1.6161 5.2278 4.9023 5.3507 5.2536 10.5869 11.3918 35.6378 6.4154 6.5783 8.0663</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="36">0.5993 1.4619 0.0030 0.0347 2.8186 3.6426 0.6956 1.1514 153.3114 5.3043 11.8661 0.0639 1.6813 2.2601 11.1664 6.8519 17.4506 12.6754 78.3968 26.8573 25.7675 55.7667 28.0231 219.8607 16.3625 5.8623 17.1794 53.2677 41.8757 47.5139 119.7330 241.2879 21.7563 1.9913 2.0836 78.9586</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="14">17 17 8 7 6 6 6 6 6 6 6 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="1512">0.00 0.00 0.29 0.00 0.00 0.29 0.00 0.00 -0.31 0.00 0.00 -0.68 0.00 0.00 -0.04 0.00 0.00 -0.13 0.00 0.00 0.04 0.00 0.00 0.04 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 0.00 -0.31 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.38 -0.20 0.11 0.00 -0.12 -0.20 0.00 0.04 0.01 0.00 0.87 0.24 0.00 -0.10 -0.03 0.00 0.00 0.00 0.00 -0.09 0.00 0.00 -0.07 -0.05 0.00 -0.03 0.03 0.00 -0.01 -0.04 0.00 0.16 0.04 0.00 -0.02 0.07 0.00 0.02 -0.07 0.00 0.05 0.04 0.00 0.00 0.00 0.16 0.00 0.00 0.16 0.00 0.00 0.38 0.00 0.00 0.19 0.00 0.00 -0.36 0.00 0.00 -0.11 0.00 0.00 -0.30 0.00 0.00 -0.31 0.00 0.00 -0.24 0.00 0.00 -0.24 0.00 0.00 -0.13 0.00 0.00 -0.11 0.00 0.00 -0.09 0.00 0.00 0.54 0.41 -0.25 0.00 -0.23 -0.43 0.00 -0.04 0.18 0.00 -0.07 0.27 0.00 -0.07 0.25 0.00 -0.05 0.17 0.00 -0.05 0.18 0.00 -0.05 0.17 0.00 -0.08 0.17 0.00 -0.01 0.19 0.00 -0.07 0.26 0.00 -0.08 0.19 0.00 -0.03 0.20 0.00 -0.04 0.18 0.00 0.00 0.00 -0.09 0.00 0.00 0.09 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.16 0.00 0.00 -0.16 0.00 0.00 0.34 0.00 0.00 -0.33 0.00 0.00 0.00 0.00 0.00 0.57 0.00 0.00 -0.55 0.00 0.00 0.28 0.02 -0.19 0.00 -0.07 0.18 0.00 0.47 0.11 0.00 0.09 0.02 0.00 -0.15 -0.04 0.00 0.03 0.01 0.00 -0.14 0.03 0.00 -0.10 -0.10 0.00 -0.08 0.08 0.00 -0.03 -0.11 0.00 -0.16 -0.04 0.00 -0.06 0.16 0.00 0.01 -0.16 0.00 0.54 0.48 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.22 0.00 0.00 0.24 0.00 0.00 -0.37 0.00 0.00 0.17 0.00 0.00 -0.07 0.00 0.00 -0.07 0.00 0.00 0.27 0.00 0.00 0.26 0.00 0.00 -0.30 0.00 0.00 0.45 0.00 0.00 0.39 0.00 0.00 -0.37 -0.32 -0.29 0.00 0.43 -0.10 0.00 0.02 -0.08 0.00 -0.11 0.38 0.00 -0.07 0.28 0.00 0.02 -0.08 0.00 -0.21 -0.01 0.00 0.19 0.11 0.00 -0.13 0.02 0.00 0.10 0.08 0.00 -0.10 0.36 0.00 -0.09 0.19 0.00 -0.04 0.22 0.00 0.02 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 0.09 0.00 0.00 0.98 0.22 0.14 0.00 0.26 -0.01 0.00 -0.16 -0.05 0.00 0.19 0.06 0.00 -0.19 -0.05 0.00 -0.13 -0.04 0.00 -0.10 0.19 0.00 0.01 -0.21 0.00 -0.22 0.11 0.00 -0.13 -0.21 0.00 -0.58 -0.15 0.00 -0.22 0.11 0.00 -0.13 -0.21 0.00 -0.17 -0.12 0.00 0.03 0.09 0.00 0.06 -0.06 0.00 0.19 0.01 0.00 -0.06 -0.01 0.00 0.07 0.02 0.00 -0.27 -0.09 0.00 0.04 -0.04 0.00 0.02 0.05 0.00 -0.24 -0.10 0.00 -0.25 -0.04 0.00 0.21 0.07 0.00 -0.29 -0.31 0.00 -0.43 0.13 0.00 0.27 0.46 0.00 -0.09 -0.13 0.00 0.16 -0.07 0.00 -0.12 0.50 0.00 0.09 -0.31 0.00 0.05 -0.16 0.00 -0.13 0.37 0.00 0.03 0.04 0.00 -0.05 0.02 0.00 0.01 0.14 0.00 -0.13 0.11 0.00 0.08 -0.28 0.00 -0.04 -0.02 0.00 -0.01 0.01 0.00 -0.13 0.49 0.00 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 0.11 0.00 0.00 0.25 0.00 0.00 0.18 0.00 0.00 -0.29 0.00 0.00 0.37 0.00 0.00 0.33 0.00 0.00 -0.12 0.00 0.00 -0.11 0.00 0.00 -0.67 0.00 0.00 -0.22 0.00 0.00 -0.12 0.00 0.00 0.16 0.00 0.00 0.03 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 -0.40 0.00 0.00 0.41 0.00 0.00 0.13 0.00 0.00 -0.13 0.00 0.00 -0.01 0.00 0.00 0.56 0.00 0.00 -0.50 0.00 0.00 0.26 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 0.00 0.12 0.00 0.00 0.38 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 0.00 -0.09 0.00 0.00 -0.10 0.00 0.00 -0.12 0.00 0.00 -0.60 0.00 0.00 -0.64 0.00 0.00 -0.16 0.05 0.01 0.00 0.05 0.02 0.00 -0.09 -0.01 0.00 -0.09 -0.02 0.00 -0.19 -0.05 0.00 0.09 0.03 0.00 -0.22 0.14 0.00 -0.12 -0.23 0.00 -0.09 0.21 0.00 0.02 -0.22 0.00 0.46 0.13 0.00 -0.04 0.42 0.00 0.21 -0.40 0.00 -0.13 -0.25 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 -0.06 0.25 0.00 -0.08 0.28 0.00 0.02 -0.07 0.00 -0.03 0.09 0.00 0.13 -0.20 0.00 -0.02 -0.23 0.00 0.22 -0.20 0.00 -0.10 -0.27 0.00 -0.06 0.21 0.00 0.16 -0.46 0.00 0.10 -0.48 0.00 -0.08 0.16 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.04 0.00 0.00 0.45 0.00 0.00 -0.07 0.00 0.00 -0.26 0.00 0.00 -0.28 0.00 0.00 0.06 0.00 0.00 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      </module>
   </module>
</module>
