<?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-KIMIK2076</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000182754</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-Oct-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,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-1.69856"
                        y3="0.09187"
                        z3="2.21267"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-4.7339"
                        y3="-0.45715"
                        z3="1.85271"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.49806"
                        y3="2.5273"
                        z3="-0.31986"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.31232"
                        y3="-1.97843"
                        z3="-0.42705"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.10337"
                        y3="0.2704"
                        z3="-0.32318"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.68862"
                        y3="0.73089"
                        z3="0.13286"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.75639"
                        y3="1.89697"
                        z3="0.14585"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.21314"
                        y3="-0.57414"
                        z3="-0.06477"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.3063"
                        y3="1.63435"
                        z3="-0.18071"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.77705"
                        y3="-0.87053"
                        z3="-0.27674"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.52768"
                        y3="0.01225"
                        z3="-0.49099"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.06287"
                        y3="0.94543"
                        z3="0.33066"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.1102"
                        y3="-1.65898"
                        z3="-0.06166"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.94551"
                        y3="-0.13506"
                        z3="0.3304"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.35272"
                        y3="-0.08728"
                        z3="0.64525"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.06982"
                        y3="-0.13785"
                        z3="-1.77459"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.47151"
                        y3="-1.43951"
                        z3="0.13446"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.71919"
                        y3="-0.33534"
                        z3="0.47573"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.4384"
                        y3="-0.38687"
                        z3="-1.92023"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.26933"
                        y3="-0.48629"
                        z3="-0.80072"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.7851"
                        y3="2.38967"
                        z3="1.15231"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.12113"
                        y3="2.69186"
                        z3="-0.55247"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.44145"
                        y3="1.95473"
                        z3="0.48552"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.7206"
                        y3="-2.67157"
                        z3="-0.21394"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.42574"
                        y3="-0.06278"
                        z3="-2.65123"/>
                  <atom elementType="H"
                        id="a26"
                        x3="6.01235"
                        y3="0.03619"
                        z3="0.48437"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.16613"
                        y3="-2.27882"
                        z3="0.13688"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.86137"
                        y3="-0.50468"
                        z3="-2.91898"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.33664"
                        y3="-0.67993"
                        z3="-0.91654"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a28" order="S"/>
                  <bond atomRefs2="a20 a29" order="S"/>
               </bondArray>
               <formula concise="C 15 H 9 Cl 2 N 1 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">297.0719999999998</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/C15H9Cl2NO2/c16-11-6-3-7-12(14(11)17)18-13(19)8-9-4-1-2-5-10(9)15(18)20/h1-7H,8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,17,19,12,13,20,16,7,6,8,18,11,9,15,10,2,1,5,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1/rA:29ClClO1O1NC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s6;s6;s3s5s7;s4s5s8;s5;s6;s8;s12;s1s11;s11;s13s14;s2s15;s16;s18s19;s7;s7;s12;s13;s16;s14;s17;s19;s20;/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-6440.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=000182754.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000182754</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">35 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">3 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="31">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 11 11 12 12 13 13 14 14 15 16 16 17 18 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">15 18 9 10 9 10 11 7 8 12 9 21 22 10 13 15 16 14 23 17 24 17 26 18 19 25 27 20 20 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="31">1.7079 1.7148 1.2098 1.2108 1.4313 1.4419 1.4572 1.493 1.4029 1.4049 1.5094 1.121 1.1192 1.4816 1.4077 1.4077 1.4015 1.3952 1.089 1.3928 1.0956 1.4017 1.0914 1.3991 1.3987 1.0904 1.0895 1.3981 1.3977 1.091 1.0909</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="51">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">9 9 10 7 7 8 6 6 6 9 9 21 6 6 10 3 3 5 4 4 5 5 5 15 6 6 14 8 8 17 12 12 17 1 1 11 11 11 19 13 13 14 2 2 15 16 16 20 18 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="51">10 11 11 8 12 12 9 21 22 21 22 22 10 13 13 5 7 7 5 8 8 15 16 16 14 23 23 17 24 24 17 26 26 11 18 18 19 25 25 14 27 27 15 20 20 20 28 28 19 29 29</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="51">125.1757 117.3908 117.4098 121.0733 119.3601 119.5653 117.5223 109.5795 110.2312 107.177 107.5587 103.8689 122.3271 120.038 117.6345 120.1067 122.3561 117.5372 119.057 124.9487 115.9867 119.5001 120.1695 120.3303 120.0362 120.106 119.8578 120.1152 119.0348 120.8499 120.4524 119.7918 119.7558 120.5888 120.2576 119.1537 119.5355 120.0317 120.4326 119.7927 120.1387 120.0685 119.5531 119.5121 120.9348 120.7288 119.5977 119.6736 119.3168 120.0707 120.6125</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="76">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="76">10 10 11 11 9 9 11 11 9 9 10 10 8 8 8 12 12 12 7 7 12 12 7 7 8 8 6 6 21 21 22 22 6 6 13 13 6 6 10 10 5 5 16 16 5 5 15 15 6 6 23 23 8 8 24 24 12 12 26 26 1 1 11 11 11 11 25 25 2 2 15 15 16 16 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="76">5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="76">9 9 9 9 10 10 10 10 11 11 11 11 7 7 7 7 7 7 8 8 8 8 12 12 12 12 9 9 9 9 9 9 10 10 10 10 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="76">3 7 3 7 4 8 4 8 15 16 15 16 9 21 22 9 21 22 10 13 10 13 14 23 14 23 3 5 3 5 3 5 4 5 4 5 17 24 17 24 1 18 1 18 19 25 19 25 17 26 17 26 14 27 14 27 13 27 13 27 2 20 2 20 20 28 20 28 19 29 19 29 18 29 18 29</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="76">175.274 -4.8088 -6.5443 173.3729 -179.105 -0.0592 2.7135 -178.2407 -84.6722 95.439 93.6537 -86.2351 -5.2263 117.3744 -128.9083 175.1929 -62.2064 51.5109 0.3155 -179.4612 179.8955 0.1188 179.5605 -0.375 -0.0267 -179.9623 -172.8429 7.2419 63.337 -116.5782 -47.8223 132.2625 -178.5672 2.4504 1.2146 -177.7678 -0.1452 179.7799 -179.9323 -0.0072 0.0062 -179.9976 179.8948 -0.109 179.9239 0.071 0.036 -179.8169 -0.04 179.9952 179.8957 -0.0691 0.0784 -179.9962 -179.8454 0.0801 0.0141 -179.9114 179.9789 0.0534 0.0502 -179.9066 -179.9459 0.0972 0.0509 -179.9515 179.9032 -0.0992 -179.9689 0.0083 -0.0121 179.9651 -0.063 179.9599 179.9394 -0.0377</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="76">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">168</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">174</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">29</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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= 10731 NPrTT= 54401 LenC2= 9266 LenP2D= 29750.</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= 234 RedAO= T EigKep= 5.29D-04 NBF= 234</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234</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 10 out of a maximum of 168</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="81">0.00173 0.00799 0.01098 0.01235 0.01452 0.01515 0.01701 0.01755 0.02009 0.02060 0.02072 0.02082 0.02087 0.02089 0.02099 0.02110 0.02111 0.02113 0.02116 0.02117 0.02141 0.02157 0.03165 0.03886 0.04565 0.06503 0.10814 0.12116 0.15425 0.15901 0.15999 0.16000 0.16000 0.16003 0.16017 0.19297 0.21955 0.22069 0.22466 0.22982 0.24105 0.24398 0.24730 0.24876 0.24922 0.24998 0.25005 0.25033 0.25311 0.26197 0.28413 0.30881 0.31554 0.31690 0.32658 0.34029 0.34176 0.34529 0.34651 0.34685 0.34746 0.34782 0.34888 0.34929 0.36670 0.38142 0.39568 0.41109 0.41434 0.41808 0.42904 0.44433 0.45070 0.45311 0.45743 0.45886 0.46340 0.47390 0.49054 0.89832 0.99104</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-6.84633702D-09.</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">0.00049455 0.00000011</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000007 0.00000002</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="158">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="158">3.41065 3.42142 2.37498 2.38080 2.68850 2.71405 2.74556 2.85938 2.67977 2.67488 2.87627 2.09581 2.09045 2.81272 2.68314 2.67433 2.66115 2.66566 2.07219 2.65716 2.06858 2.67903 2.07016 2.66555 2.66453 2.06707 2.06880 2.66434 2.66674 2.06724 2.06681 2.19554 2.04654 2.04088 2.10651 2.10073 2.07584 2.04816 1.92150 1.93868 1.84617 1.86142 1.83381 2.12299 2.10244 2.05775 2.10871 2.12443 2.04983 2.09041 2.15611 2.03658 2.09168 2.09439 2.09711 2.10515 2.08548 2.09256 2.09682 2.06204 2.12432 2.09800 2.09083 2.09436 2.08394 2.11404 2.08521 2.09445 2.07575 2.11299 2.08812 2.09812 2.09694 2.11011 2.06860 2.10447 2.09797 2.09767 2.08755 2.08716 2.08402 2.11201 3.09116 -0.07261 -0.07359 3.04583 -3.14156 -0.01307 0.02312 -3.13158 -1.52893 1.61386 1.59159 -1.54880 -0.10132 2.01071 -2.24865 3.05625 -1.11490 0.90892 0.01636 -3.12299 -3.14098 0.00285 3.12439 -0.01581 -0.00150 3.14149 -3.03789 0.12610 1.09441 -2.02479 -0.85163 2.31236 -3.11223 0.04301 0.02718 -3.10077 -0.00186 3.13793 -3.14129 -0.00150 0.00023 -3.13885 3.14061 0.00154 3.13898 -0.00075 -0.00141 -3.14114 -0.00085 3.14154 3.13934 -0.00145 -0.00052 3.14097 -3.14024 0.00125 0.00187 -3.13962 -3.14053 0.00117 0.00106 -3.13998 3.14009 -0.00095 0.00067 -3.14097 3.14036 -0.00128 -3.14083 0.00034 0.00023 3.14140 -0.00008 -3.14125 3.14156 0.00039</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="158">0.00000 0.00001 0.00001 -0.00003 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="158">0.00002 0.00004 0.00002 0.00000 0.00002 0.00001 0.00005 -0.00003 -0.00003 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00003 -0.00002 -0.00001 0.00001 0.00002 0.00000 -0.00003 0.00005 -0.00003 -0.00002 -0.00003 0.00000 -0.00001 0.00000 0.00001 0.00004 0.00000 0.00001 -0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00003 -0.00003 -0.00003 0.00000 0.00004 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00003 -0.00001 -0.00003 0.00004 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00003 0.00004 -0.00001 0.00004 -0.00006 0.00001 0.00011 0.00003 0.00000 -0.00009 -0.00003 -0.00001 0.00009 0.00010 -0.00028 -0.00027 -0.00038 -0.00038 0.00001 -0.00001 0.00003 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00011 -0.00003 -0.00010 -0.00001 -0.00014 -0.00006 0.00001 -0.00001 0.00003 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00003 0.00003 0.00003 0.00003 -0.00002 -0.00003 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="158">-0.00002 0.00001 0.00000 -0.00003 -0.00003 0.00000 0.00003 0.00001 -0.00001 0.00003 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00003 -0.00002 -0.00001 0.00003 -0.00003 0.00000 -0.00001 0.00001 -0.00003 0.00002 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 -0.00001 -0.00002 0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00003 0.00015 0.00003 0.00014 0.00002 0.00004 0.00002 0.00005 -0.00023 -0.00021 -0.00023 -0.00021 0.00026 0.00029 0.00028 0.00021 0.00025 0.00023 -0.00007 -0.00005 -0.00002 -0.00001 0.00005 0.00005 0.00000 0.00001 -0.00017 -0.00029 -0.00020 -0.00032 -0.00021 -0.00033 -0.00006 -0.00009 -0.00008 -0.00010 0.00001 0.00000 0.00003 0.00001 -0.00009 0.00011 -0.00011 0.00009 -0.00003 -0.00004 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00007 0.00012 -0.00013 -0.00008 -0.00008 0.00002 -0.00007 0.00003 0.00005 0.00004 0.00000 -0.00001 0.00008 0.00009 -0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="158">0.00000 0.00004 0.00001 -0.00003 -0.00001 0.00001 0.00008 -0.00002 -0.00003 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00005 -0.00001 -0.00003 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00003 0.00000 -0.00001 0.00001 0.00005 -0.00002 -0.00004 0.00008 -0.00006 -0.00002 -0.00004 0.00001 -0.00004 0.00003 0.00002 0.00004 -0.00002 0.00002 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00004 -0.00004 -0.00003 -0.00003 0.00006 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00004 0.00001 -0.00005 -0.00002 -0.00005 0.00007 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00005 -0.00003 0.00003 -0.00004 0.00001 0.00014 0.00018 0.00002 0.00006 -0.00001 0.00003 0.00011 0.00015 -0.00051 -0.00048 -0.00062 -0.00059 0.00027 0.00028 0.00031 0.00021 0.00023 0.00026 -0.00006 -0.00006 -0.00001 -0.00001 0.00006 0.00006 0.00000 0.00000 -0.00029 -0.00032 -0.00030 -0.00034 -0.00036 -0.00039 -0.00005 -0.00010 -0.00005 -0.00009 0.00001 0.00000 0.00001 0.00000 -0.00005 0.00014 -0.00008 0.00011 -0.00005 -0.00007 -0.00002 -0.00004 0.00000 0.00002 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00005 0.00010 -0.00015 -0.00010 -0.00009 0.00002 -0.00007 0.00004 0.00004 0.00003 -0.00001 -0.00001 0.00010 0.00011 -0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="158">3.41065 3.42146 2.37499 2.38076 2.68849 2.71406 2.74564 2.85936 2.67974 2.67490 2.87627 2.09581 2.09045 2.81271 2.68314 2.67428 2.66115 2.66563 2.07219 2.65714 2.06858 2.67904 2.07016 2.66557 2.66451 2.06707 2.06880 2.66430 2.66674 2.06723 2.06682 2.19560 2.04653 2.04084 2.10659 2.10067 2.07582 2.04812 1.92151 1.93864 1.84620 1.86143 1.83384 2.12297 2.10246 2.05776 2.10870 2.12444 2.04982 2.09041 2.15615 2.03654 2.09165 2.09436 2.09717 2.10516 2.08546 2.09257 2.09682 2.06203 2.12434 2.09800 2.09082 2.09437 2.08398 2.11404 2.08516 2.09443 2.07570 2.11306 2.08812 2.09813 2.09694 2.11011 2.06860 2.10448 2.09795 2.09772 2.08752 2.08719 2.08397 2.11202 3.09130 -0.07243 -0.07356 3.04588 -3.14157 -0.01304 0.02323 -3.13143 -1.52944 1.61338 1.59098 -1.54938 -0.10106 2.01100 -2.24834 3.05646 -1.11467 0.90918 0.01631 -3.12305 -3.14099 0.00284 3.12445 -0.01575 -0.00149 3.14149 -3.03817 0.12578 1.09412 -2.02512 -0.85198 2.31197 -3.11228 0.04292 0.02713 -3.10086 -0.00185 3.13793 -3.14128 -0.00151 0.00017 -3.13871 3.14053 0.00166 3.13893 -0.00082 -0.00143 -3.14117 -0.00086 3.14156 3.13934 -0.00143 -0.00053 3.14097 -3.14024 0.00126 0.00188 -3.13962 -3.14054 0.00115 0.00111 -3.13988 3.13994 -0.00105 0.00059 -3.14095 3.14029 -0.00124 -3.14079 0.00038 0.00022 3.14139 0.00002 -3.14114 3.14155 0.00039</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">0.000025 0.000005 0.002561 0.000495</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.227683e-08</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="31">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 11 11 12 12 13 13 14 14 15 16 16 17 18 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">15 18 9 10 9 10 11 7 8 12 9 21 22 10 13 15 16 14 23 17 24 17 26 18 19 25 27 20 20 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="31">1.8048 1.8105 1.2568 1.2599 1.4227 1.4362 1.4529 1.5131 1.4181 1.4155 1.5221 1.1091 1.1062 1.4884 1.4199 1.4152 1.4082 1.4106 1.0966 1.4061 1.0946 1.4177 1.0955 1.4105 1.41 1.0938 1.0948 1.4099 1.4112 1.0939 1.0937</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="51">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">9 9 10 7 7 8 6 6 6 9 9 21 6 6 10 3 3 5 4 4 5 5 5 15 6 6 14 8 8 17 12 12 17 1 1 11 11 11 19 13 13 14 2 2 15 16 16 20 18 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="51">10 11 11 8 12 12 9 21 22 21 22 22 10 13 13 5 7 7 5 8 8 15 16 16 14 23 23 17 24 24 17 26 26 11 18 18 19 25 25 14 27 27 15 20 20 20 28 28 19 29 29</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="51">125.7952 117.2584 116.934 120.694 120.3629 118.9369 117.3508 110.0938 111.0783 105.7777 106.6515 105.0693 121.6383 120.4609 117.9007 120.8202 121.7208 117.4464 119.7718 123.5361 116.6876 119.8446 119.9996 120.1558 120.6161 119.4891 119.8948 120.1388 118.1463 121.7148 120.2064 119.7956 119.998 119.4009 121.1254 119.4735 120.003 118.9316 121.0653 119.6406 120.2135 120.1459 120.9004 118.5222 120.5774 120.2047 120.1877 119.6076 119.5855 119.4053 121.0091</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="75">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="75">10 10 11 11 9 9 11 11 9 9 10 10 8 8 8 12 12 12 7 7 12 12 7 7 8 8 6 6 21 21 22 22 6 6 13 13 6 6 10 10 5 5 16 16 5 5 15 15 6 6 23 23 8 8 24 24 12 12 26 26 1 1 11 11 11 11 25 25 2 2 15 15 16 16 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="75">5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="75">9 9 9 9 10 10 10 10 11 11 11 11 7 7 7 7 7 7 8 8 8 8 12 12 12 12 9 9 9 9 9 9 10 10 10 10 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="75">3 7 3 7 4 8 4 8 15 16 15 16 9 21 22 9 21 22 10 13 10 13 14 23 14 23 3 5 3 5 3 5 4 5 4 5 17 24 17 24 1 18 1 18 19 25 19 25 17 26 17 26 14 27 14 27 13 27 13 27 2 20 2 20 20 28 20 28 19 29 19 29 18 29 18</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="75">177.1105 -4.1603 -4.2162 174.513 -179.9981 -0.749 1.3247 -179.4262 -87.6015 92.4675 91.1916 -88.7395 -5.8054 115.2053 -128.8381 175.1102 -63.8791 52.0776 0.9376 -178.934 -179.9652 0.1633 179.0145 -0.9057 -0.0858 179.9939 -174.0582 7.2248 62.7053 -116.0117 -48.7946 132.4884 -178.3174 2.4645 1.5573 -177.6608 -0.1066 179.7901 -179.9828 -0.0862 0.013 -179.8426 179.944 0.0883 179.8502 -0.043 -0.0806 -179.9738 -0.0489 179.997 179.871 -0.0831 -0.0296 179.9644 -179.9225 0.0715 0.1071 -179.887 -179.9389 0.0671 0.0608 -179.9076 179.9139 -0.0546 0.0386 -179.9641 179.9295 -0.0732 -179.9563 0.0198 0.013 179.989 -0.0047 -179.9804 179.9979</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="75">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-1.698555"
                                 y3="0.091868"
                                 z3="2.212668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-4.7339"
                                 y3="-0.457148"
                                 z3="1.852712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.498058"
                                 y3="2.527299"
                                 z3="-0.319858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.312321"
                                 y3="-1.97843"
                                 z3="-0.427047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.103374"
                                 y3="0.270397"
                                 z3="-0.323178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.688624"
                                 y3="0.730888"
                                 z3="0.132857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.756388"
                                 y3="1.89697"
                                 z3="0.145847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.21314"
                                 y3="-0.574136"
                                 z3="-0.064769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.306302"
                                 y3="1.634349"
                                 z3="-0.180706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.777045"
                                 y3="-0.870531"
                                 z3="-0.276738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.52768"
                                 y3="0.01225"
                                 z3="-0.490994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.062869"
                                 y3="0.94543"
                                 z3="0.33066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.110203"
                                 y3="-1.658976"
                                 z3="-0.061656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.945513"
                                 y3="-0.135064"
                                 z3="0.330401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.35272"
                                 y3="-0.087278"
                                 z3="0.645247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.069819"
                                 y3="-0.137848"
                                 z3="-1.77459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.471514"
                                 y3="-1.43951"
                                 z3="0.134457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.719194"
                                 y3="-0.33534"
                                 z3="0.475728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.438396"
                                 y3="-0.386874"
                                 z3="-1.920227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.269335"
                                 y3="-0.48629"
                                 z3="-0.800722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.785098"
                                 y3="2.389666"
                                 z3="1.152306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.121134"
                                 y3="2.691864"
                                 z3="-0.552468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.441453"
                                 y3="1.954734"
                                 z3="0.485516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.720598"
                                 y3="-2.671565"
                                 z3="-0.213944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.425741"
                                 y3="-0.062784"
                                 z3="-2.651226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.012347"
                                 y3="0.036188"
                                 z3="0.484368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.166131"
                                 y3="-2.278819"
                                 z3="0.136876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.861374"
                                 y3="-0.504684"
                                 z3="-2.91898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.336638"
                                 y3="-0.679925"
                                 z3="-0.91654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a28" order="S"/>
                           <bond atomRefs2="a20 a29" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 9 Cl 2 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">297.0719999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H9Cl2NO2/c16-11-6-3-7-12(14(11)17)18-13(19)8-9-4-1-2-5-10(9)15(18)20/h1-7H,8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,17,19,12,13,20,16,7,6,8,18,11,9,15,10,2,1,5,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1/rA:29ClClO1O1NC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s6;s6;s3s5s7;s4s5s8;s5;s6;s8;s12;s1s11;s11;s13s14;s2s15;s16;s18s19;s7;s7;s12;s13;s16;s14;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6695559 0.1645300 0.1634494</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  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">19  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">20  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">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  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="234">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="234">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="234">0.74382 1.22403 0.97466 1.00911 1.09306 0.91510 1.80095 1.80199 1.78588 0.22690 0.22719 0.22801 0.90739 0.91573 0.71659 0.86032 0.93444 0.56845 0.74382 1.22404 0.97451 1.00959 1.09061 0.91969 1.79618 1.80218 1.79054 0.22739 0.22745 0.22765 0.84555 0.91544 0.77560 0.77928 0.95096 0.66643 1.13244 0.85920 0.97397 0.83746 1.21081 1.18513 1.01559 0.30389 0.29959 0.34612 1.13244 0.85920 0.97314 0.84085 1.28690 1.11412 1.00989 0.38364 0.23034 0.34799 1.15927 0.83081 0.81906 0.80241 0.94914 0.97446 1.14720 0.15946 0.08048 0.46995 1.17434 0.81383 0.75675 0.38041 0.92805 0.91241 0.76409 -0.10445 -0.19935 0.18318 1.17416 0.81410 0.72125 0.70031 0.87152 0.91605 0.93618 0.08965 0.16288 0.24127 1.17427 0.81375 0.74786 0.49555 0.89736 0.93168 0.81384 -0.00330 -0.15463 0.22914 1.17452 0.81394 0.79517 0.25203 0.91909 0.83884 0.73900 0.08519 0.09236 0.14675 1.17448 0.81369 0.79385 0.24355 0.91696 0.84855 0.74705 0.12969 0.08921 0.15159 1.17433 0.81396 0.75938 0.29824 0.79938 0.84388 0.93652 -0.17249 0.16595 -0.28374 1.17434 0.81403 0.75146 0.53277 0.91751 0.94378 0.77629 0.02080 0.17819 0.23848 1.17438 0.81397 0.75566 0.55571 0.92787 0.95243 0.73775 0.02619 0.17274 0.21334 1.17441 0.81409 0.75884 0.51974 0.94762 0.92235 0.74257 0.15551 -0.03177 0.22823 1.17430 0.81379 0.74163 0.67049 0.92567 0.86190 0.83129 0.00223 0.23966 0.01582 1.17436 0.81401 0.75683 0.52578 0.93055 0.76908 0.92698 0.09559 0.21983 0.13086 1.17437 0.81412 0.75472 0.52761 0.93209 0.93244 0.76258 0.04405 0.06395 0.23072 1.17432 0.81386 0.74502 0.64014 0.88662 0.85677 0.87045 -0.04878 0.23522 -0.02332 1.17437 0.81413 0.75548 0.52076 0.91544 0.76731 0.94208 -0.02274 0.23073 0.11336 1.17436 0.81404 0.75358 0.53114 0.94941 0.77766 0.89955 0.14926 0.21569 -0.02224 0.49640 0.23134 0.49799 0.23663 0.51836 0.23731 0.50984 0.21429 0.51377 0.23380 0.51744 0.24421 0.51744 0.24008 0.51601 0.24542 0.51254 0.22834</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">3.7726 0.4765 -1.4616</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.0738</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-103.9293 -134.7103 -123.9817</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">6.1614 9.5932 2.1384</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">16.9444 -13.8365 -3.1079 6.1614 9.5932 2.1384</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">176.0190 3.3635 -90.1125 83.5416 -8.5579 -47.6142 20.5019 7.2235 -14.2267 -2.8337</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6277.0950 -1103.6779 -1033.9931 -45.5974 402.2075 -53.4932 -4.7138 228.4827 -1.1174 -1270.6979 -1367.1762 -364.9581 29.9124 57.0574 -1.1079</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="-1.645998"
                                 y3="0.035937"
                                 z3="2.29886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-4.83704"
                                 y3="-0.567419"
                                 z3="1.889373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.541645"
                                 y3="2.579062"
                                 z3="-0.320996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.290398"
                                 y3="-2.010689"
                                 z3="-0.358815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.104152"
                                 y3="0.289045"
                                 z3="-0.309237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.705878"
                                 y3="0.747954"
                                 z3="0.115911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.758255"
                                 y3="1.927583"
                                 z3="0.11914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.216728"
                                 y3="-0.573045"
                                 z3="-0.047262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.294726"
                                 y3="1.649735"
                                 z3="-0.193176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.767296"
                                 y3="-0.850535"
                                 z3="-0.241054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.521725"
                                 y3="0.02388"
                                 z3="-0.485454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.095834"
                                 y3="0.94628"
                                 z3="0.295591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.107882"
                                 y3="-1.678226"
                                 z3="-0.026972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.981642"
                                 y3="-0.151356"
                                 z3="0.314167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.357999"
                                 y3="-0.117114"
                                 z3="0.647478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.060289"
                                 y3="-0.093691"
                                 z3="-1.781298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.486749"
                                 y3="-1.470095"
                                 z3="0.153427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.732503"
                                 y3="-0.377769"
                                 z3="0.467376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.435429"
                                 y3="-0.354167"
                                 z3="-1.952355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.276182"
                                 y3="-0.497027"
                                 z3="-0.82801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.766324"
                                 y3="2.420089"
                                 z3="1.112808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.091422"
                                 y3="2.707484"
                                 z3="-0.591118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.483916"
                                 y3="1.96398"
                                 z3="0.422523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.689027"
                                 y3="-2.681677"
                                 z3="-0.15305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.395615"
                                 y3="0.018442"
                                 z3="-2.642771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.054931"
                                 y3="0.017608"
                                 z3="0.454101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.174892"
                                 y3="-2.321388"
                                 z3="0.169853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.856879"
                                 y3="-0.446664"
                                 z3="-2.957604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.344551"
                                 y3="-0.699516"
                                 z3="-0.945438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a28" order="S"/>
                           <bond atomRefs2="a20 a29" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 9 Cl 2 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">297.0719999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H9Cl2NO2/c16-11-6-3-7-12(14(11)17)18-13(19)8-9-4-1-2-5-10(9)15(18)20/h1-7H,8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,17,19,12,13,20,16,7,6,8,18,11,9,15,10,2,1,5,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1/rA:29ClClO1O1NC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s6;s6;s3s5s7;s4s5s8;s5;s6;s8;s12;s1s11;s11;s13s14;s2s15;s16;s18s19;s7;s7;s12;s13;s16;s14;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="435">0.000000 3.273296 0.000000 3.814542 5.765110 0.000000 3.873183 5.781696 4.664712 0.000000 3.040316 5.288445 2.331462 2.333860 0.000000 4.920474 7.859453 3.753698 3.697299 2.878822 0.000000 4.463008 7.270260 2.430572 4.230015 2.517315 1.513118 0.000000 4.560241 7.314795 4.197538 2.423764 2.489641 1.418073 2.547749 0.000000 3.546970 5.965552 1.256783 3.664172 1.422691 2.592759 1.522057 2.942130 0.000000 3.613999 6.002288 3.671764 1.259863 1.436215 2.537852 2.971478 1.488425 2.544988 0.000000 2.787113 4.120771 2.741634 2.727508 1.452886 4.331115 3.840298 3.811084 2.455265 2.462509 0.000000 6.149021 9.199330 4.955035 4.863461 4.293910 1.415484 2.541332 2.440684 3.896430 3.820432 5.746114 0.000000 5.563023 8.247912 5.615158 2.856372 3.777167 2.463407 3.852882 1.419857 4.360825 2.491836 4.953850 2.822788 0.000000 6.920961 9.952935 6.193974 5.090952 5.142751 2.455029 3.840605 2.820142 5.046633 4.307881 6.554684 1.410605 2.441042 0.000000 1.804836 2.809043 3.392116 3.407676 2.481954 5.164664 4.626388 4.649587 3.296271 3.330895 1.415192 6.550312 5.724317 7.347285 0.000000 4.103186 4.626942 3.403288 3.350235 2.477887 5.198473 4.720009 4.639993 3.332831 3.307628 1.408220 6.579731 5.683168 7.347319 2.447066 0.000000 6.669453 9.526877 6.473445 4.261923 4.938117 2.844758 4.357760 2.449076 5.237034 3.791280 6.224298 2.451917 1.406107 1.417684 6.994656 6.964291 0.000000 2.806954 1.810537 4.421081 4.419588 3.769974 6.545497 5.965261 5.974641 4.556937 4.579691 2.440645 7.941378 6.980432 8.718432 1.410546 2.816654 8.297460 0.000000 4.628939 4.094981 4.431608 4.377810 3.769743 6.573283 6.039191 5.968598 4.585236 4.564847 2.440693 7.966452 6.948032 8.719251 2.824214 1.410006 8.272878 2.438014 0.000000 4.120586 2.775552 4.864787 4.833732 4.277016 7.154728 6.571929 6.540124 5.089676 5.089808 2.824132 8.569496 7.520724 9.334418 2.449658 2.445735 8.871248 1.409906 1.411180 0.000000 4.328376 7.289216 2.721725 4.896511 3.172103 2.161619 1.109054 3.241523 2.112969 3.678040 4.371215 2.875164 4.460388 4.193856 4.864562 5.416447 4.843000 6.203361 6.644543 6.984856 0.000000 5.427472 8.054900 2.650000 5.055572 3.278544 2.171913 1.106216 3.327664 2.122571 3.812526 4.501970 2.811718 4.537170 4.164839 5.413855 5.147797 4.872792 6.675126 6.463185 7.132418 1.758308 0.000000 6.694314 9.769332 5.117363 5.830444 4.938750 2.175810 2.742735 3.434725 4.245839 4.709044 6.376216 1.096555 3.919335 2.175804 7.154953 7.205377 3.444604 8.543731 8.586610 9.184754 2.840745 2.702645 0.000000 5.673599 8.079806 6.175825 2.499196 4.080616 3.440202 4.710170 2.163466 4.949284 2.655913 5.016070 3.916945 1.094645 3.446288 5.717542 5.648439 2.189444 6.850472 6.794391 7.330920 5.336833 5.439861 5.013486 0.000000 4.948001 5.720749 3.560432 3.489480 2.680762 4.996475 4.606503 4.487265 3.393949 3.346871 2.161006 6.296894 5.477460 7.031481 3.430787 1.093847 6.681068 3.910377 2.185486 3.443361 5.465358 4.857948 6.910140 5.493055 0.000000 7.918825 11.001696 7.118752 6.164792 6.212139 3.444406 4.713983 3.915615 6.021857 5.403332 7.634692 2.173849 3.434004 1.095482 8.416230 8.418206 2.182398 9.795426 9.797764 10.423078 4.959633 4.902787 2.501490 4.357073 8.068535 0.000000 7.524240 10.308828 7.545470 4.922834 5.908653 3.939517 5.452498 3.443047 6.302191 4.664671 7.125614 3.443520 2.173690 2.183394 7.863293 7.817766 1.094764 9.121834 9.083575 9.677128 5.915158 5.947807 4.348065 2.532508 7.520453 2.515187 0.000000 5.722877 4.946563 5.205525 5.138073 4.651675 7.344617 6.828846 6.736080 5.410432 5.378267 3.433057 8.704552 7.655929 9.429271 3.918145 2.176241 8.963373 3.427930 1.093938 2.171065 7.510455 7.136610 9.316938 7.463893 2.524533 10.492820 9.740044 0.000000 4.974500 2.882910 5.848667 5.815148 5.370641 8.248093 7.647537 7.615487 6.155187 6.154156 3.917765 9.662798 8.558333 10.417166 3.434540 3.442682 9.922487 2.167548 2.185840 1.093711 8.033234 8.186995 10.274448 8.312353 4.357809 11.507440 10.702010 2.515137 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6451926 0.1616134 0.1605486</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= 221 221 221 221 221 MxSgAt= 29 MxSgA2= 29.</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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= 10731 NPrTT= 54401 LenC2= 9244 LenP2D= 29600.</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= 234 RedAO= T EigKep= 5.85D-04 NBF= 234</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234</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= 221 221 221 221 221 MxSgAt= 29 MxSgA2= 29.</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">-1700.74150405600</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1700.48977515454</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.251728901452</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1701.03088047570</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.541105321161</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1701.08732367459</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.056443198890</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1701.13881660657</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.051492931980</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1701.14635658720</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007539980627</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1701.14702441385</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000667826646</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1701.14706536175</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000040947907</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1701.14707069799</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005336236</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1701.14712874979</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000058051798</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1701.14712777684</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000972953</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1701.14712930819</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001531357</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1701.14712937592</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000067727</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1701.14712943424</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000058322</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1701.14712943762</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003374</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1701.14712943786</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000240</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1701.14712943793</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000075</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1701.14712943789</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000042</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">-1701.14712944</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">1.695857326398e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.465229718702e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.339133496679e+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=384675764.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      185684 IEndB=      185684 NGot=   402653184 MDV=    24466241</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    24466241 LenY=    24411044</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=  27495 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.48423839e+00 1.87468302e-01 -5.75046669e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="29">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="29">17 17 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021899074 0.005501707 0.042964431</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.031572113 -0.004070091 0.036151102</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.045650956 0.053895845 -0.006267457</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022747559 -0.067619727 -0.007753224</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003548346 0.002069089 0.002391660</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000340390 0.004736544 0.000274630</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005504390 0.015330372 0.003707883</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002144759 -0.003889564 -0.000547945</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.032430625 -0.047944300 0.002964352</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013030429 0.061724137 0.005902613</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011064078 0.001883117 -0.003107942</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000523365 0.003007735 0.000475828</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003873058 -0.011375880 -0.001704678</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012606239 0.002648944 0.001920846</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006282669 -0.002241069 -0.033959240</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005170367 0.000833904 -0.001883060</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005459437 -0.008911947 -0.000114335</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012656263 0.001196494 -0.023857471</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003528352 -0.001192386 -0.011035282</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005338739 -0.001048923 -0.003328133</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002666285 -0.003077942 -0.005878749</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004537159 -0.004929519 0.003643202</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000839106 0.004841858 0.000542932</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001193841 0.001050814 -0.000076467</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002570273 0.000485337 -0.000665418</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002891479 0.000526631 0.000396901</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002337925 -0.002808451 -0.000012723</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001320286 -0.000306154 -0.001942665</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002016009 -0.000316577 0.000798409</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.067619727</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.017105281</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1701.16443864487</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1701.16446412115</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025476284</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1701.16446411650</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000004658</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1701.16446417912</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000062620</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1701.16446423733</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000058218</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1701.16446424011</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002775</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1701.16446424021</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000099</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1701.16446424017</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000039</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1701.16446424028</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000111</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">-1701.16446424</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.694797402077e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.420111933164e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.317202415524e+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=384675764.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      185684 IEndB=      185684 NGot=   402653184 MDV=    24466241</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    24466241 LenY=    24411044</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=  27495 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="234">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234</array>
                     <array dataType="xsd:string" dictRef="x:label" size="234">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.694797402077D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT42722.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-16T22:39:05.000+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">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">Cl Cl O O N C C C C C C C C C C C C C C C H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="29">0.066390 0.033112 -0.164197 -0.178506 -0.392233 0.390731 -0.627373 0.054490 0.143103 0.091379 0.664591 -0.347657 -0.330035 -0.231604 -0.276775 -0.343866 -0.236660 -0.150297 -0.210914 -0.242465 0.272266 0.265379 0.244326 0.275867 0.252428 0.238356 0.242477 0.238572 0.259119</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  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">16  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">17  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">18  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">19  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">20  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">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  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="234">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="234">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="234">0.74384 1.22400 0.97502 1.00940 1.09474 0.92081 1.80022 1.80232 1.78466 0.22727 0.22744 0.22863 0.89416 0.91661 0.69429 0.87885 0.95394 0.60931 0.74384 1.22400 0.97485 1.00988 1.09297 0.92323 1.79481 1.80229 1.79020 0.22785 0.22771 0.22812 0.82359 0.91366 0.76534 0.79275 0.96480 0.71079 1.13254 0.85912 0.97757 0.86034 1.19826 1.16241 1.01167 0.32224 0.31454 0.35924 1.13254 0.85912 0.97686 0.86280 1.28586 1.07882 1.00607 0.40072 0.24613 0.36210 1.15925 0.83083 0.81972 0.79552 0.95535 0.97507 1.14498 0.15238 0.06875 0.46170 1.17438 0.81386 0.75510 0.40994 0.92086 0.90372 0.75944 -0.10222 -0.19835 0.18716 1.17417 0.81411 0.72244 0.69727 0.86095 0.91578 0.94338 0.08676 0.16243 0.23797 1.17430 0.81378 0.74675 0.51300 0.88974 0.92623 0.80901 -0.01969 -0.16585 0.23593 1.17458 0.81398 0.79449 0.27367 0.91030 0.82758 0.72675 0.08486 0.09101 0.15798 1.17455 0.81373 0.79177 0.28166 0.90805 0.83597 0.73668 0.12953 0.07918 0.16270 1.17434 0.81398 0.75989 0.31216 0.79989 0.84337 0.93235 -0.16592 0.17176 -0.28556 1.17437 0.81406 0.75108 0.54711 0.91065 0.93908 0.77066 0.02080 0.17373 0.24206 1.17440 0.81398 0.75634 0.56506 0.92229 0.95034 0.73174 0.02717 0.17024 0.21376 1.17444 0.81412 0.75904 0.53061 0.94336 0.91443 0.73683 0.15155 -0.02805 0.23254 1.17443 0.81381 0.73785 0.72236 0.90803 0.84935 0.79450 -0.02583 0.23197 0.01140 1.17439 0.81402 0.75718 0.53256 0.92711 0.76630 0.92144 0.08972 0.21904 0.12135 1.17440 0.81415 0.75475 0.53980 0.92558 0.92740 0.75637 0.04332 0.06287 0.23568 1.17444 0.81390 0.74103 0.68611 0.86298 0.84347 0.84219 -0.06779 0.23279 -0.02003 1.17440 0.81415 0.75581 0.53049 0.90813 0.76416 0.93829 -0.01214 0.22993 0.11595 1.17439 0.81407 0.75499 0.54270 0.94826 0.77299 0.89072 0.15162 0.21988 -0.03203 0.50041 0.22218 0.50250 0.22741 0.51488 0.24482 0.50914 0.21165 0.51178 0.23784 0.51504 0.24807 0.51467 0.24519 0.51366 0.24650 0.51031 0.22863</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="29">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">Cl Cl O O N C C C C C C C C C C C C C C C H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="29">0.014473 -0.010679 -0.197925 -0.211004 -0.363560 0.376113 -0.615255 0.076799 0.144784 0.086184 0.643748 -0.343601 -0.325336 -0.228878 -0.217885 -0.323104 -0.234335 -0.109104 -0.219163 -0.237585 0.277412 0.270086 0.240303 0.279210 0.250384 0.236883 0.240141 0.239840 0.261055</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">1.59815234e+00 2.01789969e-01 -7.96928389e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">4.0621 0.5129 -2.0256</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.5680</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-103.5297 -135.8425 -124.5867</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">6.0954 11.1606 2.1217</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">17.7899 -14.5228 -3.2671 6.0954 11.1606 2.1217</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">185.9059 7.1090 -97.3119 87.0233 -7.7673 -54.8280 20.7145 9.3851 -16.3379 -3.9418</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6346.1089 -1145.0316 -1074.9046 -70.8122 436.8670 -75.0220 19.5489 248.3601 20.4159 -1293.8256 -1393.6761 -379.6975 35.3266 62.5017 -8.9865</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1701.1644642</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.601E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.097E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">13.2263917,-10.7973772,-2.4290145,4.5317585,8.2976003,1.5774605</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C15H9Cl2N1O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.5981523 0.20179 -0.7969284</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="-1.64599823"
                        y3="0.0359373"
                        z3="2.29886039">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000002353 0.000000624 0.000002732</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000004692 0.000005151 0.000016376</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000003083 0.000003739 0.000000717</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000004229 0.000024139 0.000004655</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000032446 0.000011461 -0.000000204</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000029900 -0.000014494 -0.000006516</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000008180 0.000007204 0.000004189</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000011526 0.000007142 -0.000001366</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000002779 -0.000010653 -0.000000423</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000011881 -0.000031891 -0.000004757</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000042830 -0.000007138 0.000011833</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000017622 -0.000011253 -0.000002654</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000008186 -0.000000052 -0.000001504</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000005241 0.000006826 -0.000008051</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000023105 0.000017987 0.000001360</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000008752 -0.000004100 -0.000004192</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000010071 -0.000007678 -0.000004596</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000002042 0.000003539 -0.000019205</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000006913 0.000009467 0.000002761</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000004523 0.000002947 0.000017069</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000007129 0.000001174 -0.000005599</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000005409 -0.000005635 -0.000011499</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000001379 -0.000003578 -0.000007148</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000004827 -0.000002043 -0.000000796</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000001117 0.000000716 0.000007158</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000000672 -0.000005141 -0.000007367</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000002567 -0.000003202 -0.000004812</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000007511 0.000000345 0.000010650</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000002828 0.000004394 0.000011189</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-4.83704014"
                        y3="-0.56741898"
                        z3="1.88937325"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.54164453"
                        y3="2.57906173"
                        z3="-0.32099649"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.29039844"
                        y3="-2.0106888"
                        z3="-0.3588148"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.10415184"
                        y3="0.28904486"
                        z3="-0.30923666"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.70587838"
                        y3="0.74795408"
                        z3="0.11591105"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.75825486"
                        y3="1.92758287"
                        z3="0.1191403"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.21672791"
                        y3="-0.57304462"
                        z3="-0.04726163"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.29472638"
                        y3="1.64973475"
                        z3="-0.19317573"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.76729586"
                        y3="-0.85053505"
                        z3="-0.241054"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.52172484"
                        y3="0.02387984"
                        z3="-0.48545441"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.09583444"
                        y3="0.94628032"
                        z3="0.29559136"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.10788152"
                        y3="-1.67822649"
                        z3="-0.02697163"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.98164222"
                        y3="-0.15135636"
                        z3="0.31416728"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.35799859"
                        y3="-0.11711403"
                        z3="0.6474781"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.06028889"
                        y3="-0.09369064"
                        z3="-1.78129804"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.48674911"
                        y3="-1.47009504"
                        z3="0.15342653"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.73250313"
                        y3="-0.37776896"
                        z3="0.46737641"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.43542866"
                        y3="-0.35416717"
                        z3="-1.95235532"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.27618167"
                        y3="-0.49702699"
                        z3="-0.82800954"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.76632426"
                        y3="2.42008851"
                        z3="1.1128076"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.09142236"
                        y3="2.70748424"
                        z3="-0.5911181"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.48391605"
                        y3="1.96398022"
                        z3="0.42252278"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.68902673"
                        y3="-2.68167678"
                        z3="-0.15304961"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.395615"
                        y3="0.01844199"
                        z3="-2.64277096"/>
                  <atom elementType="H"
                        id="a26"
                        x3="6.0549313"
                        y3="0.01760763"
                        z3="0.45410115"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.1748917"
                        y3="-2.32138764"
                        z3="0.16985267"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.85687935"
                        y3="-0.44666353"
                        z3="-2.95760396"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.34455066"
                        y3="-0.69951628"
                        z3="-0.945438"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a28" order="S"/>
                  <bond atomRefs2="a20 a29" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">297.0719999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H9Cl2NO2/c16-11-6-3-7-12(14(11)17)18-13(19)8-9-4-1-2-5-10(9)15(18)20/h1-7H,8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,17,19,12,13,20,16,7,6,8,18,11,9,15,10,2,1,5,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1/rA:29ClClO1O1NC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s6;s6;s3s5s7;s4s5s8;s5;s6;s8;s12;s1s11;s11;s13s14;s2s15;s16;s18s19;s7;s7;s12;s13;s16;s14;s17;s19;s20;/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-KIMIK2076</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000182754</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-Oct-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">81</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C15H9Cl2NO2)]</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="-1.6460"
                        y3="0.03594"
                        z3="2.29886"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-4.83704"
                        y3="-0.56742"
                        z3="1.88937"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.54165"
                        y3="2.57906"
                        z3="-0.3210"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.2904"
                        y3="-2.01069"
                        z3="-0.35882"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.10415"
                        y3="0.28905"
                        z3="-0.30924"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.70588"
                        y3="0.74795"
                        z3="0.11591"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.75826"
                        y3="1.92758"
                        z3="0.11914"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.21673"
                        y3="-0.57305"
                        z3="-0.04726"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.29473"
                        y3="1.64974"
                        z3="-0.19318"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.7673"
                        y3="-0.85054"
                        z3="-0.24105"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.52173"
                        y3="0.02388"
                        z3="-0.48545"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.09583"
                        y3="0.94628"
                        z3="0.29559"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.10788"
                        y3="-1.67823"
                        z3="-0.02697"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.98164"
                        y3="-0.15136"
                        z3="0.31417"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.3580"
                        y3="-0.11711"
                        z3="0.64748"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.06029"
                        y3="-0.09369"
                        z3="-1.7813"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.48675"
                        y3="-1.4701"
                        z3="0.15343"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.7325"
                        y3="-0.37777"
                        z3="0.46738"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.43543"
                        y3="-0.35417"
                        z3="-1.95236"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.27618"
                        y3="-0.49703"
                        z3="-0.82801"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.76632"
                        y3="2.42009"
                        z3="1.11281"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.09142"
                        y3="2.70748"
                        z3="-0.59112"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.48392"
                        y3="1.96398"
                        z3="0.42252"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.68903"
                        y3="-2.68168"
                        z3="-0.15305"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.39562"
                        y3="0.01844"
                        z3="-2.64277"/>
                  <atom elementType="H"
                        id="a26"
                        x3="6.05493"
                        y3="0.01761"
                        z3="0.4541"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.17489"
                        y3="-2.32139"
                        z3="0.16985"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.85688"
                        y3="-0.44666"
                        z3="-2.9576"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.34455"
                        y3="-0.69952"
                        z3="-0.94544"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a28" order="S"/>
                  <bond atomRefs2="a20 a29" order="S"/>
               </bondArray>
               <formula concise="C 15 H 9 Cl 2 N 1 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">297.0719999999998</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/C15H9Cl2NO2/c16-11-6-3-7-12(14(11)17)18-13(19)8-9-4-1-2-5-10(9)15(18)20/h1-7H,8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,17,19,12,13,20,16,7,6,8,18,11,9,15,10,2,1,5,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1/rA:29ClClO1O1NC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s6;s6;s3s5s7;s4s5s8;s5;s6;s8;s12;s1s11;s11;s13s14;s2s15;s16;s18s19;s7;s7;s12;s13;s16;s14;s17;s19;s20;/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-7526.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=000182754-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000182754</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">35 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">3 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000133 0.000035 0.095855 0.031153</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 NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-9.492063e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1706.9476739075</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">234</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">540</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">234</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">78</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">78</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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="-1.645998"
                                 y3="0.035937"
                                 z3="2.29886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-4.83704"
                                 y3="-0.567419"
                                 z3="1.889373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.541645"
                                 y3="2.579062"
                                 z3="-0.320996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.290398"
                                 y3="-2.010689"
                                 z3="-0.358815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.104152"
                                 y3="0.289045"
                                 z3="-0.309237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.705878"
                                 y3="0.747954"
                                 z3="0.115911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.758255"
                                 y3="1.927583"
                                 z3="0.11914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.216728"
                                 y3="-0.573045"
                                 z3="-0.047262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.294726"
                                 y3="1.649735"
                                 z3="-0.193176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.767296"
                                 y3="-0.850535"
                                 z3="-0.241054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.521725"
                                 y3="0.02388"
                                 z3="-0.485454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.095834"
                                 y3="0.94628"
                                 z3="0.295591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.107882"
                                 y3="-1.678226"
                                 z3="-0.026972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.981642"
                                 y3="-0.151356"
                                 z3="0.314167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.357999"
                                 y3="-0.117114"
                                 z3="0.647478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.060289"
                                 y3="-0.093691"
                                 z3="-1.781298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.486749"
                                 y3="-1.470095"
                                 z3="0.153427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.732503"
                                 y3="-0.377769"
                                 z3="0.467376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.435429"
                                 y3="-0.354167"
                                 z3="-1.952355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.276182"
                                 y3="-0.497027"
                                 z3="-0.82801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.766324"
                                 y3="2.420089"
                                 z3="1.112808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.091422"
                                 y3="2.707484"
                                 z3="-0.591118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.483916"
                                 y3="1.96398"
                                 z3="0.422523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.689027"
                                 y3="-2.681677"
                                 z3="-0.15305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.395615"
                                 y3="0.018442"
                                 z3="-2.642771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.054931"
                                 y3="0.017608"
                                 z3="0.454101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.174892"
                                 y3="-2.321388"
                                 z3="0.169853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.856879"
                                 y3="-0.446664"
                                 z3="-2.957604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.344551"
                                 y3="-0.699516"
                                 z3="-0.945438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a28" order="S"/>
                           <bond atomRefs2="a20 a29" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 9 Cl 2 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">297.0719999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H9Cl2NO2/c16-11-6-3-7-12(14(11)17)18-13(19)8-9-4-1-2-5-10(9)15(18)20/h1-7H,8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,17,19,12,13,20,16,7,6,8,18,11,9,15,10,2,1,5,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1/rA:29ClClO1O1NC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s6;s6;s3s5s7;s4s5s8;s5;s6;s8;s12;s1s11;s11;s13s14;s2s15;s16;s18s19;s7;s7;s12;s13;s16;s14;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="435">0.000000 3.273296 0.000000 3.814541 5.765110 0.000000 3.873183 5.781695 4.664712 0.000000 3.040316 5.288445 2.331462 2.333860 0.000000 4.920473 7.859452 3.753698 3.697299 2.878822 0.000000 4.463008 7.270260 2.430573 4.230016 2.517315 1.513117 0.000000 4.560241 7.314795 4.197539 2.423764 2.489641 1.418073 2.547749 0.000000 3.546970 5.965551 1.256783 3.664172 1.422691 2.592759 1.522057 2.942131 0.000000 3.613998 6.002288 3.671764 1.259864 1.436215 2.537852 2.971478 1.488425 2.544988 0.000000 2.787112 4.120771 2.741634 2.727508 1.452886 4.331114 3.840298 3.811084 2.455265 2.462509 0.000000 6.149020 9.199330 4.955035 4.863461 4.293909 1.415484 2.541332 2.440684 3.896430 3.820432 5.746114 0.000000 5.563023 8.247912 5.615158 2.856373 3.777167 2.463407 3.852882 1.419856 4.360825 2.491836 4.953850 2.822787 0.000000 6.920961 9.952934 6.193974 5.090952 5.142751 2.455029 3.840605 2.820142 5.046633 4.307880 6.554684 1.410605 2.441042 0.000000 1.804836 2.809043 3.392116 3.407676 2.481954 5.164664 4.626389 4.649587 3.296271 3.330895 1.415192 6.550312 5.724317 7.347285 0.000000 4.103185 4.626942 3.403288 3.350234 2.477887 5.198472 4.720010 4.639993 3.332831 3.307628 1.408221 6.579731 5.683168 7.347319 2.447066 0.000000 6.669453 9.526876 6.473445 4.261924 4.938117 2.844758 4.357760 2.449075 5.237034 3.791280 6.224298 2.451916 1.406107 1.417684 6.994656 6.964291 0.000000 2.806954 1.810537 4.421081 4.419587 3.769973 6.545497 5.965261 5.974641 4.556937 4.579691 2.440645 7.941377 6.980432 8.718432 1.410546 2.816653 8.297460 0.000000 4.628939 4.094980 4.431608 4.377810 3.769743 6.573283 6.039191 5.968598 4.585236 4.564847 2.440693 7.966451 6.948032 8.719251 2.824213 1.410006 8.272878 2.438013 0.000000 4.120587 2.775552 4.864787 4.833732 4.277016 7.154728 6.571929 6.540124 5.089676 5.089809 2.824132 8.569496 7.520724 9.334418 2.449658 2.445735 8.871248 1.409906 1.411179 0.000000 4.328376 7.289216 2.721725 4.896512 3.172104 2.161620 1.109055 3.241524 2.112970 3.678040 4.371216 2.875165 4.460388 4.193856 4.864563 5.416448 4.843001 6.203361 6.644543 6.984856 0.000000 5.427471 8.054900 2.650000 5.055572 3.278544 2.171913 1.106215 3.327665 2.122571 3.812526 4.501969 2.811718 4.537169 4.164838 5.413855 5.147797 4.872792 6.675125 6.463185 7.132418 1.758308 0.000000 6.694314 9.769332 5.117364 5.830444 4.938750 2.175810 2.742735 3.434725 4.245839 4.709044 6.376216 1.096555 3.919334 2.175803 7.154953 7.205377 3.444603 8.543731 8.586610 9.184754 2.840746 2.702646 0.000000 5.673599 8.079806 6.175826 2.499197 4.080617 3.440202 4.710170 2.163466 4.949285 2.655913 5.016071 3.916945 1.094646 3.446288 5.717543 5.648439 2.189444 6.850472 6.794392 7.330921 5.336834 5.439861 5.013486 0.000000 4.948001 5.720749 3.560432 3.489480 2.680762 4.996475 4.606503 4.487265 3.393948 3.346872 2.161007 6.296893 5.477460 7.031481 3.430787 1.093847 6.681068 3.910376 2.185487 3.443361 5.465358 4.857948 6.910140 5.493055 0.000000 7.918824 11.001695 7.118752 6.164792 6.212139 3.444406 4.713982 3.915615 6.021857 5.403332 7.634692 2.173849 3.434004 1.095481 8.416231 8.418206 2.182398 9.795426 9.797764 10.423078 4.959633 4.902787 2.501489 4.357073 8.068535 0.000000 7.524240 10.308828 7.545471 4.922835 5.908654 3.939518 5.452498 3.443048 6.302192 4.664671 7.125615 3.443520 2.173690 2.183394 7.863294 7.817766 1.094765 9.121834 9.083576 9.677129 5.915159 5.947808 4.348065 2.532509 7.520453 2.515187 0.000000 5.722876 4.946563 5.205526 5.138072 4.651674 7.344616 6.828846 6.736079 5.410432 5.378266 3.433057 8.704551 7.655929 9.429271 3.918145 2.176240 8.963373 3.427930 1.093938 2.171065 7.510455 7.136609 9.316937 7.463893 2.524532 10.492819 9.740044 0.000000 4.974500 2.882910 5.848667 5.815148 5.370641 8.248093 7.647537 7.615488 6.155187 6.154156 3.917765 9.662798 8.558334 10.417166 3.434540 3.442682 9.922487 2.167548 2.185840 1.093711 8.033234 8.186995 10.274448 8.312353 4.357809 11.507440 10.702010 2.515137 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C15H9Cl2NO2</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="1.410582"
                                 y3="-1.530622"
                                 z3="-1.228179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="4.579369"
                                 y3="-1.303501"
                                 z3="-0.439717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.046141"
                                 y3="1.983415"
                                 z3="-1.811768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.654524"
                                 y3="-0.697379"
                                 z3="1.940825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.323506"
                                 y3="0.619252"
                                 z3="0.042454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.107167"
                                 y3="0.324975"
                                 z3="-0.630041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.196028"
                                 y3="1.074965"
                                 z3="-1.577071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.593511"
                                 y3="-0.267438"
                                 z3="0.551541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.75173"
                                 y3="1.279732"
                                 z3="-1.142638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.154656"
                                 y3="-0.159918"
                                 z3="0.91698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.084513"
                                 y3="0.717173"
                                 z3="0.38709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.485484"
                                 y3="0.187767"
                                 z3="-0.921606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.448778"
                                 y3="-0.989309"
                                 z3="1.425277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-5.335762"
                                 y3="-0.52795"
                                 z3="-0.052939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.004675"
                                 y3="-0.221984"
                                 z3="-0.136413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.530543"
                                 y3="1.743994"
                                 z3="1.241362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.816269"
                                 y3="-1.120601"
                                 z3="1.125501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.369344"
                                 y3="-0.121571"
                                 z3="0.205981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.896499"
                                 y3="1.837203"
                                 z3="1.578399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.820556"
                                 y3="0.904293"
                                 z3="1.061461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.145915"
                                 y3="0.550494"
                                 z3="-2.552992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.602196"
                                 y3="2.077265"
                                 z3="-1.809739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.892322"
                                 y3="0.642315"
                                 z3="-1.832815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.011608"
                                 y3="-1.433992"
                                 z3="2.324937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.802028"
                                 y3="2.458777"
                                 z3="1.634875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-6.400431"
                                 y3="-0.625736"
                                 z3="-0.291679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.476705"
                                 y3="-1.677418"
                                 z3="1.798025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.246192"
                                 y3="2.633291"
                                 z3="2.242222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.882918"
                                 y3="0.964059"
                                 z3="1.314478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a28" order="S"/>
                           <bond atomRefs2="a20 a29" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 9 Cl 2 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">297.0719999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H9Cl2NO2/c16-11-6-3-7-12(14(11)17)18-13(19)8-9-4-1-2-5-10(9)15(18)20/h1-7H,8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,17,19,12,13,20,16,7,6,8,18,11,9,15,10,2,1,5,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1/rA:29ClClO1O1NC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s6;s6;s3s5s7;s4s5s8;s5;s6;s8;s12;s1s11;s11;s13s14;s2s15;s16;s18s19;s7;s7;s12;s13;s16;s14;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6451926 0.1616134 0.1605486</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= 10731 NPrTT= 54401 LenC2= 9244 LenP2D= 29600.</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= 234 RedAO= T EigKep= 5.85D-04 NBF= 234</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234</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= 221 222 222 222 222 MxSgAt= 29 MxSgA2= 29.</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">-1700.76774221148</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1699.89032248462</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.877419726858</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1700.59933118712</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.709008702502</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1701.12733868187</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.528007494753</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1701.12835856033</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001019878459</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1701.16220362843</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.033845068101</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1701.16340811497</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001204486532</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1701.16405931034</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000651195378</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1701.16424620753</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000186897187</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1701.16428082259</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000034615059</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1701.16428842171</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007599117</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1701.16429030044</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001878731</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1701.16444116611</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000150865670</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1701.16444138709</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000220983</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1701.16444128895</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000098141</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1701.16444150476</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000215811</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1701.16444151328</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008522</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1701.16444151356</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000278</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1701.16444151360</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">-1701.16444151361</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000013</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1701.16444151</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.694797498719e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.420112158685e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.317202544545e+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=384676144.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      186064 IEndB=      186064 NGot=   402653184 MDV=    24465861</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    24465861 LenY=    24410664</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=  27495 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=    29.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     30 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=11111111111111111111111111111</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= 402652656 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=384498982.</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= 27495 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 0 Test12= 1.35D-14 1.11D-09 XBig12= 4.72D+02 1.14D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 87 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 1 Test12= 1.35D-14 1.11D-09 XBig12= 1.13D+02 2.08D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 2 Test12= 1.35D-14 1.11D-09 XBig12= 5.36D-01 1.14D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 3 Test12= 1.35D-14 1.11D-09 XBig12= 6.90D-04 2.59D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">82 vectors produced by pass 4 Test12= 1.35D-14 1.11D-09 XBig12= 2.31D-07 4.51D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">19 vectors produced by pass 5 Test12= 1.35D-14 1.11D-09 XBig12= 2.27D-11 4.07D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.35D-14 1.11D-09 XBig12= 3.79D-15 4.81D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.13D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 452 with 90 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 188.23 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">260.175 11.266 148.009 10.743 -0.581 156.508</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">439.359 14.614 299.311 30.515 -17.753 341.578</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">PT13589.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-17T02:05:21.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="78">-100.72027 -100.71501 -18.76497 -18.76444 -14.07437 -10.03403 -10.03243 -9.99005 -9.98709 -9.97929 -9.95130 -9.94280 -9.94013 -9.93749 -9.93467 -9.93361 -9.93285 -9.93123 -9.92952 -9.92873 -9.19911 -9.19394 -7.02532 -7.02011 -7.01105 -7.01037 -7.00587 -7.00526 -0.99082 -0.97135 -0.88644 -0.83817 -0.81207 -0.78704 -0.77553 -0.74331 -0.71583 -0.69402 -0.68108 -0.67390 -0.61910 -0.60014 -0.56872 -0.56565 -0.56329 -0.51390 -0.50379 -0.46915 -0.46373 -0.45492 -0.43912 -0.43729 -0.41926 -0.41394 -0.40562 -0.40472 -0.39077 -0.38809 -0.38453 -0.37815 -0.37009 -0.36356 -0.35562 -0.34593 -0.33707 -0.32531 -0.32416 -0.30565 -0.30219 -0.29082 -0.27128 -0.25613 -0.25176 -0.24558 -0.24497 -0.24238 -0.23107 -0.22318</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="156">-0.10382 -0.06821 -0.06478 -0.06116 -0.05992 -0.05270 -0.00162 0.01150 0.06632 0.07786 0.08097 0.08362 0.09818 0.10993 0.11631 0.11798 0.12548 0.13358 0.13609 0.14684 0.15765 0.16549 0.17198 0.18455 0.19192 0.19909 0.20184 0.20851 0.21166 0.22849 0.23902 0.24139 0.25592 0.26420 0.26974 0.27584 0.27862 0.28966 0.29321 0.30464 0.31271 0.31944 0.32799 0.33668 0.34120 0.34175 0.34468 0.35010 0.36002 0.36347 0.37018 0.37146 0.37546 0.38228 0.38436 0.38995 0.39588 0.40116 0.40784 0.41668 0.43090 0.43953 0.45230 0.45693 0.45863 0.46354 0.47669 0.48360 0.49710 0.50680 0.51726 0.51975 0.54678 0.54781 0.56399 0.58510 0.59035 0.59925 0.60077 0.62289 0.62963 0.63444 0.65197 0.67506 0.68504 0.69048 0.69558 0.71764 0.72163 0.73652 0.74933 0.75561 0.77801 0.80127 0.82196 0.84356 0.85696 0.87186 0.88109 0.88537 0.89815 0.91137 0.92346 0.93877 0.95965 0.97134 0.98782 1.00465 1.02072 1.02838 1.04599 1.06814 1.07715 1.11506 1.12882 1.14248 1.17021 1.18102 1.20524 1.23977 1.25539 1.28567 1.43391 1.44664 1.45793 1.51867 1.70409 1.73013 5.85648 5.85891 5.88871 5.89181 5.91161 5.96215 8.76385 8.92056 22.23843 22.33836 22.44168 22.49205 22.52164 22.54479 22.55543 22.59029 22.62212 22.63322 22.64810 22.67095 22.68561 22.75841 22.76327 31.53506 41.55031 41.55737 217.66293 217.83571</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="29">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="29">Cl Cl O O N C C C C C C C C C C C C C C C H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="29">0.014488 -0.010697 -0.197931 -0.211087 -0.363716 0.376089 -0.615321 0.076731 0.144824 0.086435 0.643983 -0.343577 -0.325208 -0.228889 -0.218137 -0.323119 -0.234328 -0.109069 -0.219226 -0.237605 0.277452 0.270107 0.240297 0.279170 0.250397 0.236890 0.240137 0.239858 0.261053</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="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">Cl Cl O O N C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="20">0.014488 -0.010697 -0.197931 -0.211087 -0.363716 0.376089 -0.067762 0.076731 0.144824 0.086435 0.643983 -0.103280 -0.046038 0.008001 -0.218137 -0.072723 0.005809 -0.109069 0.020632 0.023449</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">-1.65722675e+00 6.43068643e-01 2.65617460e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.60175134e+02 1.12661482e+01 1.48009254e+02 1.07426763e+01 -5.80887590e-01 1.56508430e+02</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">-5.1021 -2.0520 -0.0014 -0.0009 0.0015 5.7228 15.9544 28.7632 47.5013</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="81">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="81">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="81">15.3616 28.7014 47.4673 50.1834 94.1836 109.0038 129.7606 189.8139 202.7798 208.6480 213.4295 266.9248 299.2449 304.6495 367.9846 382.2949 418.1704 424.2862 437.4276 462.6581 500.6216 507.9806 520.4160 538.2811 548.8551 594.6044 626.7437 657.8718 689.9680 703.0694 712.8943 729.1784 738.5521 783.0349 796.4313 849.8173 875.4411 884.4774 902.6007 944.9802 973.0046 981.3671 982.4711 1007.6922 1026.3327 1037.6314 1085.5833 1099.1012 1132.4830 1152.6999 1174.9399 1189.8560 1198.6344 1207.1951 1227.8551 1241.5280 1265.6493 1326.9185 1330.0884 1364.9796 1396.3012 1414.4864 1418.7791 1442.2787 1448.5324 1483.1539 1575.3823 1580.1125 1593.7743 1604.4179 1614.7041 1635.4178 2985.3258 3038.9354 3125.9862 3143.1976 3153.3266 3157.3126 3168.4790 3172.5459 3182.2195</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="81">6.0082 7.9489 8.9289 4.9152 11.9215 8.3005 4.0189 21.7378 5.5998 4.6317 4.6413 5.6866 10.3259 6.9458 10.8787 9.5064 4.5672 6.6230 7.3265 3.1350 5.5988 3.9217 6.3530 8.2698 6.5876 4.2622 5.8075 6.6902 4.8423 6.0852 3.7286 5.6322 2.0127 1.5228 1.9780 4.5606 5.3407 1.3876 1.4855 2.3147 1.5272 1.6607 3.0710 1.3421 5.8069 2.2414 2.2595 2.6191 2.6415 1.5964 1.0761 1.5389 1.3922 1.5689 2.4288 2.5396 2.1182 2.1033 3.1556 11.8171 7.2199 2.8457 1.1232 2.7836 2.6003 2.5750 7.2669 9.0225 7.5889 8.4881 7.5298 10.5732 1.0638 1.0945 1.0879 1.0897 1.0871 1.0939 1.0930 1.1000 1.1000</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="81">0.0008 0.0039 0.0119 0.0073 0.0623 0.0581 0.0399 0.4614 0.1357 0.1188 0.1246 0.2387 0.5448 0.3798 0.8679 0.8186 0.4706 0.7025 0.8260 0.3954 0.8267 0.5962 1.0138 1.4118 1.1692 0.8879 1.3441 1.7060 1.3582 1.7722 1.1165 1.7644 0.6468 0.5501 0.7392 1.9405 2.4116 0.6396 0.7130 1.2178 0.8519 0.9424 1.7465 0.8030 3.6039 1.4219 1.5689 1.8641 1.9960 1.2498 0.8752 1.2836 1.1785 1.3471 2.1574 2.3064 1.9992 2.1820 3.2892 12.9721 8.2936 3.3545 1.3321 3.4116 3.2146 3.3373 10.6260 13.2725 11.3575 12.8734 11.5669 16.6615 5.5859 5.9554 6.2634 6.3431 6.3687 6.4251 6.4653 6.5231 6.5630</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="81">0.1784 0.3278 2.0093 4.4760 1.3259 2.2506 4.2555 0.4122 2.6409 1.1422 3.3428 5.8736 0.1547 0.5969 20.1127 1.7914 5.1915 3.5087 11.2415 2.9738 0.2294 0.8164 12.0728 6.1937 9.7707 5.9629 5.6436 15.3257 9.4909 14.6208 23.3925 50.5598 50.0850 35.0944 25.1531 5.2092 11.3020 3.7222 5.8632 7.5553 1.9062 8.8162 13.1771 0.0981 21.6358 8.6869 9.0505 1.2452 77.7528 13.0948 7.0784 32.4498 22.5025 27.2132 72.0917 147.8770 53.9508 69.3787 148.9374 2.1134 1.4075 49.0911 14.4924 68.2143 21.6800 1.9879 20.0981 133.6283 9.7240 142.5539 150.9822 73.1141 2.7931 1.1291 4.2861 10.6052 3.7554 9.5026 3.2778 22.6672 6.3562</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="29">17 17 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1</array>
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                        id="a24"
                        x3="2.689027"
                        y3="-2.681677"
                        z3="-0.15305"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.395615"
                        y3="0.018442"
                        z3="-2.642771"/>
                  <atom elementType="H"
                        id="a26"
                        x3="6.054931"
                        y3="0.017608"
                        z3="0.454101"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.174892"
                        y3="-2.321388"
                        z3="0.169853"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.856879"
                        y3="-0.446664"
                        z3="-2.957604"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.344551"
                        y3="-0.699516"
                        z3="-0.945438"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a28" order="S"/>
                  <bond atomRefs2="a20 a29" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">297.0719999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H9Cl2NO2/c16-11-6-3-7-12(14(11)17)18-13(19)8-9-4-1-2-5-10(9)15(18)20/h1-7H,8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,17,19,12,13,20,16,7,6,8,18,11,9,15,10,2,1,5,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1/rA:29ClClO1O1NC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s6;s6;s3s5s7;s4s5s8;s5;s6;s8;s12;s1s11;s11;s13s14;s2s15;s16;s18s19;s7;s7;s12;s13;s16;s14;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
