<?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-KIMIK2065</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000219483</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">28-Nov-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="7.40079"
                        y3="-0.51249"
                        z3="-0.00028"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-7.39934"
                        y3="0.51212"
                        z3="-0.00035"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.66269"
                        y3="-0.21666"
                        z3="-0.00004"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.66125"
                        y3="0.21631"
                        z3="0.00006"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.98936"
                        y3="0.39975"
                        z3="-0.00008"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.98792"
                        y3="-0.4001"
                        z3="0.00006"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.92937"
                        y3="1.44823"
                        z3="-0.00105"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.92791"
                        y3="-1.44858"
                        z3="-0.00101"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.43475"
                        y3="-0.93439"
                        z3="0.00081"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.4333"
                        y3="0.93403"
                        z3="0.00099"/>
                  <atom elementType="C"
                        id="a11"
                        x3="5.29685"
                        y3="1.17089"
                        z3="-0.00113"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-5.29538"
                        y3="-1.17126"
                        z3="-0.00116"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.80125"
                        y3="-1.22304"
                        z3="0.00074"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.7998"
                        y3="1.22269"
                        z3="0.00086"/>
                  <atom elementType="C"
                        id="a15"
                        x3="5.71124"
                        y3="-0.16409"
                        z3="-0.00023"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-5.70978"
                        y3="0.16373"
                        z3="-0.00022"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.55273"
                        y3="0.74124"
                        z3="-0.00005"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.55127"
                        y3="-0.74159"
                        z3="0.00018"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.59384"
                        y3="2.48606"
                        z3="-0.00176"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.59235"
                        y3="-2.48642"
                        z3="-0.00175"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.70449"
                        y3="-1.74922"
                        z3="0.00154"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.70302"
                        y3="1.74886"
                        z3="0.00179"/>
                  <atom elementType="H"
                        id="a23"
                        x3="6.02858"
                        y3="1.97874"
                        z3="-0.00189"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-6.02712"
                        y3="-1.9791"
                        z3="-0.00199"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.15022"
                        y3="-2.25587"
                        z3="0.00144"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.14877"
                        y3="2.25551"
                        z3="0.00157"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.32007"
                        y3="1.82154"
                        z3="0.00002"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.31862"
                        y3="-1.82189"
                        z3="0.00014"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
               </bondArray>
               <formula concise="C14H10Cl2N2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">267.06919999999985</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/C14H10Cl2N2/c15-13-5-1-11(2-6-13)9-17-18-10-12-3-7-14(16)8-4-12/h1-10H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,9,8,10,11,13,12,14,17,18,5,6,15,16,1,2,3,4/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:28ClClN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;;;s5;s6;s5;s6;s7;s8;s9;s10;s1s11s13;s2s12s14;s3s5;s4s6;s7;s8;s9;s10;s11;s12;s13;s14;s17;s18;/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-29370.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=000219483.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">000219483</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">35 35 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">34.9688527 34.9688527 14.0030740 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 1.0078250 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="28">3 3 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">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="29">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">1 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">15 16 4 17 18 7 9 17 8 10 18 11 19 12 20 13 21 14 22 15 23 16 24 15 25 16 26 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="29">1.7251 1.7251 1.3929 1.3076 1.3076 1.4082 1.4065 1.4767 1.4082 1.4065 1.4767 1.3953 1.0907 1.3953 1.0907 1.3967 1.0942 1.3967 1.0942 1.3978 1.09 1.3978 1.09 1.3962 1.0902 1.3962 1.0902 1.1051 1.1051</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="44">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">4 3 7 7 9 8 8 10 5 5 11 6 6 12 5 5 13 6 6 14 7 7 15 8 8 16 9 9 15 10 10 16 1 1 11 2 2 12 3 3 5 4 4 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="44">17 18 9 17 17 10 18 18 11 19 19 12 20 20 13 21 21 14 22 22 15 23 23 16 24 24 15 25 25 16 26 26 11 13 13 12 14 14 5 27 27 6 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="44">114.7878 114.7875 119.6609 118.5067 121.8325 119.6619 118.5063 121.8318 120.4135 120.2058 119.3807 120.4132 120.2051 119.3817 120.3888 119.6714 119.9398 120.3884 119.6714 119.9402 118.7092 120.7053 120.5855 118.7089 120.706 120.585 118.7458 120.5968 120.6574 118.7456 120.5969 120.6575 118.8961 119.022 122.0819 118.8959 119.0222 122.0819 119.5257 124.9492 115.5251 119.5257 124.9496 115.5247</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="61">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">17 4 4 3 3 9 9 17 17 7 7 17 17 7 7 9 9 10 10 18 18 8 8 18 18 8 8 10 10 5 5 19 19 6 6 20 20 5 5 21 21 6 6 22 22 7 7 23 23 8 8 24 24 9 9 25 25 10 10 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="61">4 17 17 18 18 7 7 7 7 9 9 9 9 17 17 17 17 8 8 8 8 10 10 10 10 18 18 18 18 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="61">18 5 27 6 28 11 19 11 19 13 21 13 21 3 27 3 27 12 20 12 20 14 22 14 22 4 28 4 28 15 23 15 23 16 24 16 24 15 25 15 25 16 26 16 26 1 13 1 13 2 14 2 14 1 11 1 11 2 12 2 12</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="61">-179.9945 179.9971 0.0008 -179.99 -0.0048 0.0002 179.9991 -179.9991 -0.0002 0.0002 -179.999 179.9995 0.0003 179.9557 -0.0477 -0.0436 179.953 -0.0004 179.9989 180.0 -0.0007 0.0008 -179.9982 -179.9996 0.0014 179.9438 -0.0428 -0.0558 179.9576 -0.0005 179.9997 -179.9994 0.0008 -0.0002 179.9999 -179.9995 0.0005 -0.0003 179.9996 179.9988 -0.0012 -0.0006 179.9998 179.9984 -0.0012 -179.9982 0.0004 0.0016 -179.9998 -179.9982 0.0004 0.0018 -179.9997 179.9986 0.0 -0.0014 -180.0 179.9986 0.0 -0.0018 179.9996</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">144</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">168</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">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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= 9316 NPrTT= 46766 LenC2= 7166 LenP2D= 22964.</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= 216 RedAO= T EigKep= 6.99D-04 NBF= 216</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 4 out of a maximum of 144</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="78">0.01075 0.01075 0.01388 0.01702 0.01702 0.01713 0.01713 0.02009 0.02009 0.02060 0.02060 0.02073 0.02073 0.02107 0.02107 0.02127 0.02127 0.02132 0.02132 0.02136 0.02136 0.02138 0.02138 0.02914 0.02915 0.12903 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16019 0.16113 0.17398 0.22000 0.22000 0.22005 0.22183 0.22980 0.23565 0.24000 0.24955 0.25000 0.25000 0.25000 0.25000 0.25835 0.30549 0.33031 0.33128 0.33183 0.34333 0.34345 0.34728 0.34746 0.34791 0.34801 0.34815 0.34834 0.34954 0.36112 0.41409 0.41413 0.41701 0.41703 0.44769 0.44871 0.45403 0.45423 0.45950 0.46148 0.46219 0.46315 0.49974 0.65135 0.67621</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.04050619D-05.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00244078 0.00000344 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000109 0.00000013 0.00000013</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="134">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="134">3.44071 3.44071 2.70412 2.49674 2.49674 2.68931 2.69475 2.76763 2.68931 2.69475 2.76763 2.66492 2.07219 2.66492 2.07219 2.65751 2.06777 2.65751 2.06777 2.66288 2.06695 2.66288 2.06695 2.67000 2.06733 2.66999 2.06733 2.08791 2.08791 1.94985 1.94985 2.07473 2.08397 2.12449 2.07473 2.08397 2.12449 2.11183 2.08877 2.08258 2.11183 2.08877 2.08258 2.10652 2.07024 2.10643 2.10652 2.07024 2.10643 2.06981 2.11147 2.10190 2.06981 2.11147 2.10190 2.07560 2.11034 2.09724 2.07560 2.11034 2.09724 2.07834 2.07698 2.12787 2.07834 2.07698 2.12787 2.12181 2.09621 2.06517 2.12181 2.09621 2.06517 -3.14158 -3.14153 -0.00001 3.14156 -0.00002 0.00000 -3.14159 3.14159 0.00001 0.00000 3.14159 3.14159 -0.00001 -3.14158 0.00008 0.00002 -3.14150 0.00000 -3.14159 -3.14158 0.00001 0.00000 3.14159 3.14158 -0.00001 -3.14153 0.00005 0.00007 -3.14154 0.00001 -3.14159 3.14159 -0.00001 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00001 -3.14159 -3.14159 0.00000 0.00001 -3.14159</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="134">-0.00005 -0.00005 -0.00007 -0.00074 -0.00074 -0.00025 -0.00022 0.00023 -0.00025 -0.00022 0.00023 0.00008 -0.00002 0.00008 -0.00002 0.00004 0.00003 0.00004 0.00003 -0.00028 -0.00012 -0.00028 -0.00012 -0.00024 -0.00012 -0.00024 -0.00012 0.00004 0.00004 -0.00108 -0.00108 0.00022 -0.00013 -0.00009 0.00022 -0.00013 -0.00009 -0.00009 0.00004 0.00006 -0.00009 0.00004 0.00006 -0.00008 0.00004 0.00004 -0.00008 0.00004 0.00004 -0.00020 0.00004 0.00015 -0.00020 0.00004 0.00015 -0.00021 0.00009 0.00012 -0.00021 0.00009 0.00012 -0.00016 -0.00020 0.00036 -0.00016 -0.00020 0.00036 -0.00038 0.00046 -0.00008 -0.00038 0.00046 -0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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="134">0.00034 0.00034 0.00034 0.00012 0.00012 -0.00003 0.00002 -0.00004 -0.00003 0.00002 -0.00004 0.00002 -0.00002 0.00002 -0.00002 -0.00002 0.00000 -0.00002 0.00000 -0.00013 -0.00004 -0.00013 -0.00004 -0.00009 -0.00004 -0.00009 -0.00004 -0.00003 -0.00003 -0.00002 -0.00002 -0.00001 0.00003 -0.00003 -0.00001 0.00003 -0.00003 0.00003 -0.00004 0.00001 0.00003 -0.00004 0.00001 0.00002 -0.00004 0.00002 0.00002 -0.00004 0.00002 -0.00013 0.00006 0.00006 -0.00013 0.00006 0.00006 -0.00013 0.00009 0.00004 -0.00013 0.00009 0.00004 -0.00010 -0.00012 0.00022 -0.00010 -0.00012 0.00022 0.00000 -0.00013 0.00013 0.00000 -0.00013 0.00013 -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 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 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</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="134">0.00104 0.00104 0.00073 -0.00084 -0.00084 -0.00057 -0.00037 0.00058 -0.00057 -0.00038 0.00058 0.00033 -0.00008 0.00033 -0.00008 0.00014 0.00008 0.00014 0.00008 -0.00082 -0.00043 -0.00082 -0.00043 -0.00063 -0.00044 -0.00063 -0.00044 0.00004 0.00004 -0.00455 -0.00455 0.00086 -0.00043 -0.00042 0.00086 -0.00043 -0.00042 -0.00029 -0.00001 0.00030 -0.00029 -0.00001 0.00030 -0.00024 -0.00001 0.00025 -0.00024 -0.00001 0.00025 -0.00111 0.00024 0.00087 -0.00111 0.00024 0.00087 -0.00116 0.00055 0.00061 -0.00116 0.00055 0.00061 -0.00085 -0.00109 0.00194 -0.00085 -0.00109 0.00194 -0.00164 0.00210 -0.00046 -0.00164 0.00210 -0.00046 -0.00004 -0.00014 0.00003 0.00008 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00010 0.00006 -0.00010 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00005 0.00000 -0.00006 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 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 -0.00001 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="134">0.00138 0.00138 0.00107 -0.00073 -0.00073 -0.00060 -0.00036 0.00054 -0.00060 -0.00036 0.00054 0.00035 -0.00010 0.00035 -0.00010 0.00013 0.00007 0.00013 0.00007 -0.00094 -0.00047 -0.00094 -0.00047 -0.00072 -0.00047 -0.00072 -0.00047 0.00000 0.00000 -0.00457 -0.00457 0.00085 -0.00040 -0.00045 0.00085 -0.00040 -0.00045 -0.00026 -0.00004 0.00031 -0.00026 -0.00004 0.00031 -0.00021 -0.00006 0.00027 -0.00021 -0.00006 0.00027 -0.00124 0.00030 0.00094 -0.00124 0.00030 0.00094 -0.00129 0.00064 0.00065 -0.00129 0.00064 0.00065 -0.00095 -0.00121 0.00216 -0.00095 -0.00121 0.00216 -0.00164 0.00197 -0.00033 -0.00164 0.00197 -0.00033 -0.00005 -0.00013 0.00003 0.00007 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00009 0.00007 -0.00009 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00004 0.00001 -0.00005 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 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 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="134">3.44209 3.44209 2.70519 2.49601 2.49601 2.68871 2.69439 2.76816 2.68871 2.69439 2.76816 2.66527 2.07209 2.66527 2.07209 2.65764 2.06784 2.65764 2.06784 2.66194 2.06648 2.66194 2.06648 2.66927 2.06685 2.66927 2.06685 2.08791 2.08791 1.94529 1.94529 2.07558 2.08357 2.12404 2.07558 2.08357 2.12404 2.11157 2.08873 2.08289 2.11157 2.08873 2.08289 2.10631 2.07018 2.10670 2.10631 2.07018 2.10670 2.06857 2.11178 2.10284 2.06857 2.11178 2.10284 2.07431 2.11098 2.09789 2.07431 2.11098 2.09789 2.07739 2.07577 2.13003 2.07739 2.07577 2.13003 2.12017 2.09818 2.06484 2.12017 2.09818 2.06484 3.14155 3.14152 0.00002 -3.14155 0.00001 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 -3.14151 -0.00001 0.00009 3.14159 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 -3.14157 0.00005 0.00002 -3.14154 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.001080 0.000206 0.007762 0.002444</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">-1.019079e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="29">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">1 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">15 16 4 17 18 7 9 17 8 10 18 11 19 12 20 13 21 14 22 15 23 16 24 15 25 16 26 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="29">1.8207 1.8207 1.431 1.3212 1.3212 1.4231 1.426 1.4646 1.4231 1.426 1.4646 1.4102 1.0966 1.4102 1.0966 1.4063 1.0942 1.4063 1.0942 1.4091 1.0938 1.4091 1.0938 1.4129 1.094 1.4129 1.094 1.1049 1.1049</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0007|-DE/DX =   -0.0007|-DE/DX =   -0.0003|-DE/DX =   -0.0002|-DE/DX =    0.0002|-DE/DX =   -0.0003|-DE/DX =   -0.0002|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0003|-DE/DX =   -0.0001|-DE/DX =   -0.0003|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="44">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">4 3 7 7 9 8 8 10 5 5 11 6 6 12 5 5 13 6 6 14 7 7 15 8 8 16 9 9 15 10 10 16 1 1 11 2 2 12 3 3 5 4 4 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="44">17 18 9 17 17 10 18 18 11 19 19 12 20 20 13 21 21 14 22 22 15 23 23 16 24 24 15 25 25 16 26 26 11 13 13 12 14 14 5 27 27 6 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="44">111.7182 111.7183 118.8732 119.4025 121.7243 118.8732 119.4025 121.7243 120.9991 119.6776 119.3233 120.9991 119.6776 119.3233 120.6948 118.6158 120.6894 120.6948 118.6158 120.6894 118.5916 120.9786 120.4299 118.5916 120.9786 120.4299 118.9233 120.9134 120.1633 118.9233 120.9134 120.1633 119.08 119.002 121.9181 119.08 119.002 121.9181 121.5706 120.1038 118.3256 121.5706 120.1038 118.3256</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">-DE/DX =   -0.0011|-DE/DX =   -0.0011|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0004|-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0004|-DE/DX =   -0.0004|-DE/DX =    0.0005|-DE/DX =   -0.0001|-DE/DX =   -0.0004|-DE/DX =    0.0005|-DE/DX =   -0.0001</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="60">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">17 4 4 3 3 9 9 17 17 7 7 17 17 7 7 9 9 10 10 18 18 8 8 18 18 8 8 10 10 5 5 19 19 6 6 20 20 5 5 21 21 6 6 22 22 7 7 23 23 8 8 24 24 9 9 25 25 10 10 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">4 17 17 18 18 7 7 7 7 9 9 9 9 17 17 17 17 8 8 8 8 10 10 10 10 18 18 18 18 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="60">18 5 27 6 28 11 19 11 19 13 21 13 21 3 27 3 27 12 20 12 20 14 22 14 22 4 28 4 28 15 23 15 23 16 24 16 24 15 25 15 25 16 26 16 26 1 13 1 13 2 14 2 14 1 11 1 11 2 12 2</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="60">180.0005 180.0034 -0.0006 -180.002 -0.0011 -0.0002 -179.9998 -180.0 0.0004 0.0 179.9998 179.9998 -0.0004 -179.9991 0.0048 0.0011 180.005 0.0001 -179.9998 180.0005 0.0006 -0.0001 179.9999 -180.0006 -0.0006 -179.9964 0.0028 0.0041 -179.9968 0.0003 180.0001 179.9999 -0.0003 0.0001 -180.0001 180.0 -0.0002 0.0001 -180.0003 180.0003 -0.0001 0.0001 -180.0002 -179.9999 -0.0002 179.9997 -0.0002 0.0 180.0 179.9998 -0.0001 0.0 180.0001 -179.9999 0.0 0.0004 180.0004 -179.9998 0.0 0.0004</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">-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="7.400793"
                                 y3="-0.512491"
                                 z3="-0.000283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-7.399337"
                                 y3="0.512117"
                                 z3="-0.000347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.662686"
                                 y3="-0.216656"
                                 z3="-0.000039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.661247"
                                 y3="0.216306"
                                 z3="0.000055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.989358"
                                 y3="0.399751"
                                 z3="-0.000081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.987916"
                                 y3="-0.400101"
                                 z3="0.000063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.929372"
                                 y3="1.448226"
                                 z3="-0.001049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.927912"
                                 y3="-1.448579"
                                 z3="-0.001013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.434751"
                                 y3="-0.934389"
                                 z3="0.000809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.433297"
                                 y3="0.934031"
                                 z3="0.000985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="5.296847"
                                 y3="1.170893"
                                 z3="-0.001134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-5.295384"
                                 y3="-1.171256"
                                 z3="-0.00116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.80125"
                                 y3="-1.223044"
                                 z3="0.000742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.799796"
                                 y3="1.222685"
                                 z3="0.000855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="5.711236"
                                 y3="-0.164094"
                                 z3="-0.00023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.709778"
                                 y3="0.163733"
                                 z3="-0.000217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.552727"
                                 y3="0.741243"
                                 z3="-0.000049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.551274"
                                 y3="-0.741588"
                                 z3="0.000179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.593835"
                                 y3="2.486061"
                                 z3="-0.001759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.592347"
                                 y3="-2.486415"
                                 z3="-0.001751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.704486"
                                 y3="-1.749215"
                                 z3="0.001544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.70302"
                                 y3="1.748859"
                                 z3="0.001792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="6.028583"
                                 y3="1.978741"
                                 z3="-0.001887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-6.027123"
                                 y3="-1.979098"
                                 z3="-0.001993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.150223"
                                 y3="-2.255868"
                                 z3="0.001436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.14877"
                                 y3="2.255505"
                                 z3="0.001571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.320071"
                                 y3="1.821535"
                                 z3="0.000023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.318618"
                                 y3="-1.82189"
                                 z3="0.000136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                        </bondArray>
                        <formula concise="C14H10Cl2N2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">267.06919999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H10Cl2N2/c15-13-5-1-11(2-6-13)9-17-18-10-12-3-7-14(16)8-4-12/h1-10H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,9,8,10,11,13,12,14,17,18,5,6,15,16,1,2,3,4/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:28ClClN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;;;s5;s6;s5;s6;s7;s8;s9;s10;s1s11s13;s2s12s14;s3s5;s4s6;s7;s8;s9;s10;s11;s12;s13;s14;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 14.835554 0.000000 6.744598 8.094895 0.000000 8.094914 6.744580 1.392930 0.000000 4.504769 10.389303 2.406940 3.655211 0.000000 10.389317 4.504751 3.655208 2.406937 6.030553 0.000000 3.986875 11.367319 3.666479 4.753042 1.408164 7.159971 0.000000 11.367314 3.986869 4.753023 3.666462 7.159955 1.408155 8.374270 0.000000 3.988419 10.930226 2.863474 4.254562 1.406522 6.444852 2.433415 7.380596 0.000000 10.930230 3.988419 4.254546 2.863458 6.444839 1.406511 7.380603 2.433409 7.117659 0.000000 2.694508 12.713264 4.837431 6.034080 2.432934 8.432397 1.395314 9.589464 2.810626 8.733357 0.000000 12.713256 2.694506 6.034058 4.837412 8.432379 2.432918 9.589463 1.395309 8.733348 2.810624 10.848088 0.000000 2.694905 12.323356 4.259170 5.648947 2.432369 7.832518 2.809957 8.732075 1.396654 8.512387 2.444699 10.096767 0.000000 12.323360 2.694907 5.648930 4.259153 7.832505 2.432354 8.732081 2.809953 8.512387 1.396653 10.096776 2.444701 9.907657 0.000000 1.725104 13.128000 5.048824 6.383827 2.779666 8.702353 2.403043 9.724355 2.403277 9.210231 1.397823 11.052604 1.396227 10.602120 0.000000 13.127999 1.725103 6.383807 5.048805 8.702337 2.779648 9.724358 2.403039 9.210227 2.403274 11.052609 1.397826 10.602116 1.396226 11.425718 0.000000 5.980947 8.954996 1.307572 2.275355 1.476660 4.681891 2.479570 5.901926 2.519873 4.989750 3.768691 7.110153 3.796225 6.370741 4.255917 7.285430 0.000000 8.954998 5.980938 2.275340 1.307558 4.681879 1.476670 5.901929 2.479566 4.989751 2.519863 7.110158 3.768684 6.370743 3.796217 7.285434 4.255909 3.440001 0.000000 4.846055 11.168988 3.987019 4.822604 2.172115 7.186750 1.090728 8.488703 3.424148 7.196484 2.151724 9.612189 3.900682 8.488178 3.392154 9.589078 2.685240 6.073703 0.000000 11.168953 4.846067 4.822563 3.986985 7.186710 2.172106 8.488678 1.090737 7.196450 3.424143 9.612163 2.151738 8.488144 3.900687 9.589048 3.392168 6.073678 2.685220 8.738806 0.000000 4.856417 10.353785 2.552976 3.897619 2.167766 5.850090 3.424030 6.639209 1.094180 6.698671 3.904789 8.020721 2.161776 8.071334 3.398994 8.628975 2.743890 4.373421 4.327645 6.339841 0.000000 10.353779 4.856432 3.897593 2.552951 5.850065 2.167763 6.639203 3.424030 6.698661 1.094189 8.020719 3.904796 8.071324 2.161789 8.628968 3.399003 4.373406 2.743875 6.339863 4.327639 6.440314 0.000000 2.844152 13.507776 5.797639 6.918093 3.424924 9.325028 2.165210 10.529877 3.900551 9.519380 1.089980 11.753923 3.428962 10.854742 2.166207 11.877852 4.643780 8.053225 2.487041 10.606598 4.994726 8.734629 0.000000 13.507771 2.844139 6.918074 5.797623 9.325012 3.424911 10.529879 2.165211 9.519374 3.900546 11.753924 1.089978 10.854736 3.428958 11.877850 2.166203 8.053222 4.643776 10.606624 2.487068 8.734635 4.994731 12.688756 0.000000 2.846828 12.851195 4.929135 6.315444 3.423690 8.347046 3.900102 9.113959 2.165445 9.157089 3.429897 10.501766 1.090187 10.540551 2.165700 11.126279 4.682377 6.870452 4.990816 8.745610 2.497664 8.815399 4.324747 11.180773 0.000000 12.851200 2.846833 6.315426 4.929117 8.347033 3.423673 9.113966 3.900095 9.157088 2.165443 10.501776 3.429897 10.540550 1.090184 11.126284 2.165697 6.870448 4.682365 8.745645 4.990818 8.815408 2.497676 11.180780 4.324740 11.243742 0.000000 6.513283 8.817179 2.141583 2.549977 2.192713 4.847104 2.635870 6.183443 3.473757 4.835512 4.029651 7.260926 4.624724 6.149097 4.819238 7.222678 1.105061 3.848925 2.368882 6.533780 3.829734 4.023748 4.711136 8.272005 5.594219 6.483382 0.000000 8.817179 6.513274 2.549969 2.141583 4.847097 2.192724 6.183450 2.635864 4.835512 3.473754 7.260932 4.029639 6.149098 4.624720 7.222682 4.819231 3.848931 1.105071 6.533807 2.368848 4.023761 3.829728 8.272011 4.711129 6.483382 5.594213 4.498580 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
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                            dictRef="cc:rotconst"
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                                 y3="1.441636"
                                 z3="-0.000021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.952147"
                                 y3="-1.441993"
                                 z3="-0.000035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.48633"
                                 y3="-0.966736"
                                 z3="-0.000178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.484873"
                                 y3="0.966379"
                                 z3="-0.000142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="5.33985"
                                 y3="1.182741"
                                 z3="-0.00006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-5.338393"
                                 y3="-1.183097"
                                 z3="-0.000029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.866101"
                                 y3="-1.23858"
                                 z3="-0.000222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.864644"
                                 y3="1.238224"
                                 z3="-0.000138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="5.775599"
                                 y3="-0.157331"
                                 z3="-0.000162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.774142"
                                 y3="0.156974"
                                 z3="-0.000082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.577548"
                                 y3="0.685944"
                                 z3="-0.000033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.576091"
                                 y3="-0.686301"
                                 z3="-0.000108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.601225"
                                 y3="2.480033"
                                 z3="0.00006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.599769"
                                 y3="-2.48039"
                                 z3="0.000006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.7565"
                                 y3="-1.7820"
                                 z3="-0.000218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.755043"
                                 y3="1.781643"
                                 z3="-0.000184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="6.065433"
                                 y3="2.001213"
                                 z3="-0.000016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-6.063976"
                                 y3="-2.001569"
                                 z3="0.000013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.236093"
                                 y3="-2.268096"
                                 z3="-0.000295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.234636"
                                 y3="2.267739"
                                 z3="-0.000173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.270218"
                                 y3="1.747214"
                                 z3="-0.000039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.268761"
                                 y3="-1.747571"
                                 z3="-0.000122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                        </bondArray>
                        <formula concise="C14H10Cl2N2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">267.06919999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H10Cl2N2/c15-13-5-1-11(2-6-13)9-17-18-10-12-3-7-14(16)8-4-12/h1-10H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,9,8,10,11,13,12,14,17,18,5,6,15,16,1,2,3,4/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:28ClClN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;;;s5;s6;s5;s6;s7;s8;s9;s10;s1s11s13;s2s12s14;s3s5;s4s6;s7;s8;s9;s10;s11;s12;s13;s14;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 15.157421 0.000000 6.902620 8.261439 0.000000 8.261437 6.902621 1.430957 0.000000 4.638312 10.570991 2.432427 3.673307 0.000000 10.570990 4.638313 3.673308 2.432428 6.064004 0.000000 4.101288 11.552543 3.707596 4.762946 1.423119 7.195062 0.000000 11.552543 4.101288 4.762947 3.707597 7.195062 1.423120 8.415238 0.000000 4.102017 11.145155 2.907433 4.328735 1.426000 6.520728 2.453284 7.453644 0.000000 11.145154 4.102017 4.328736 2.907434 6.520729 1.426001 7.453644 2.453284 7.234266 0.000000 2.791913 12.918590 4.895909 6.071649 2.466005 8.492110 1.410214 9.655591 2.838272 8.827375 0.000000 12.918590 2.791913 6.071650 4.895910 8.492110 2.466006 9.655591 1.410214 8.827375 2.838272 10.937188 0.000000 2.793910 12.549054 4.312637 5.730265 2.461400 7.920767 2.831291 8.820594 1.406295 8.637164 2.467232 10.204645 0.000000 12.549054 2.793910 5.730267 4.312638 7.920767 2.461401 8.820594 2.831291 8.637164 1.406295 10.204645 2.467232 10.041013 0.000000 1.820745 13.353136 5.112829 6.452166 2.817570 8.786070 2.424120 9.812207 2.428145 9.328401 1.409138 11.161229 1.412901 10.731372 0.000000 13.353136 1.820745 6.452167 5.112830 8.786070 2.817571 9.812207 2.424120 9.328401 2.428145 11.161229 1.409138 10.731372 1.412900 11.554017 0.000000 6.102638 9.140337 1.321216 2.278695 1.464565 4.706949 2.493334 5.925002 2.524836 5.070182 3.794961 7.164046 3.810298 6.465821 4.281909 7.370696 0.000000 9.140337 6.102639 2.278696 1.321216 4.706949 1.464565 5.925001 2.493334 5.070182 2.524837 7.164046 3.794961 6.465821 3.810299 7.370695 4.281910 3.439258 0.000000 4.961146 11.335378 4.022681 4.803322 2.184721 7.200216 1.096558 8.510918 3.448683 7.245960 2.169282 9.661020 3.927848 8.556461 3.418127 9.658888 2.704445 6.068795 0.000000 11.335378 4.961145 4.803323 4.022682 7.200217 2.184722 8.510918 1.096558 7.245961 3.448683 9.661020 2.169281 8.556462 3.927848 9.658889 3.418126 6.068795 2.704446 8.744147 0.000000 4.972276 10.568278 2.582490 3.986587 2.173798 5.932874 3.438733 6.717257 1.094215 6.819700 3.932351 8.117018 2.178468 8.197778 3.428485 8.748226 2.735082 4.468992 4.344937 6.394521 0.000000 10.568278 4.972276 3.986589 2.582492 5.932875 2.173798 6.717258 3.438733 6.819701 1.094215 8.117018 3.932351 8.197779 2.178467 8.748227 3.428485 4.468993 2.735082 6.394520 4.344938 6.563280 0.000000 2.920870 13.708196 5.858958 6.947577 3.461011 9.379759 2.184707 10.592808 3.931983 9.606207 1.093785 11.840062 3.454657 10.956675 2.177915 11.982351 4.676648 8.100346 2.510296 10.653679 5.026105 8.823208 0.000000 13.708196 2.920870 6.947578 5.858958 9.379759 3.461011 10.592808 2.184707 9.606207 3.931983 11.840062 1.093785 10.956675 3.454657 11.982351 2.177915 8.100346 4.676649 10.653678 2.510296 8.823208 5.026105 12.772815 0.000000 2.917898 13.094448 4.990243 6.420769 3.457752 8.457837 3.925161 9.225303 2.180644 9.301456 3.452396 10.630004 1.093982 10.692014 2.178622 11.274141 4.702266 6.993420 5.021705 8.838412 2.526791 8.958719 4.349115 11.303212 0.000000 13.094448 2.917898 6.420770 4.990244 8.457837 3.457753 9.225303 3.925161 9.301456 2.180644 10.630004 3.452396 10.692014 1.093982 11.274141 2.178623 6.993420 4.702266 8.838411 5.021705 8.958718 2.526791 11.303211 4.349115 11.410959 0.000000 6.683813 8.917977 2.104926 2.433736 2.213881 4.776481 2.700730 6.119161 3.503809 4.818775 4.108593 7.229140 4.673900 6.155940 4.891396 7.221625 1.104874 3.744792 2.443485 6.448984 3.829410 4.025408 4.801937 8.236733 5.643658 6.525647 0.000000 8.917977 6.683814 2.433737 2.104925 4.776481 2.213881 6.119161 2.700730 4.818775 3.503809 7.229140 4.108593 6.155940 4.673900 7.221625 4.891396 3.744792 1.104873 6.448984 2.443486 4.025408 3.829410 8.236733 4.801937 6.525647 5.643659 4.319714 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.3242066 0.0703331 0.0682673</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= 189 189 189 189 189 MxSgAt= 28 MxSgA2= 28.</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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= 9316 NPrTT= 46766 LenC2= 7128 LenP2D= 22780.</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= 216 RedAO= T EigKep= 7.86D-04 NBF= 216</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216</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= 188 189 189 189 189 MxSgAt= 28 MxSgA2= 28.</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">-1567.75573853918</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1567.82030850461</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.064569965427</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1567.98571107428</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.165402569670</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1567.98010727820</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.005603796072</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1568.01244869217</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.032341413970</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1568.01650702300</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004058330831</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1568.01659005002</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000083027019</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1568.01661984689</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000029796865</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1568.01658600000</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000033846889</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1568.01658618330</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000183302</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1568.01658611384</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000069467</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1568.01658626563</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000151797</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1568.01658627276</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007130</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1568.01658627296</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000200</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1568.01658627303</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000069</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1568.01658627300</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000029</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">-1568.01658627</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.563053096116e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.166639865164e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.798659475708e+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=279904980.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      161166 IEndB=      161166 NGot=   402653184 MDV=   127857253</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   127857253 LenY=   127810156</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=  23436 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">2.41947771e-05 1.02788427e-05 1.29791833e-04</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="28">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="28">17 17 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.044034488 -0.009147588 -0.000001931</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.044034845 0.009147790 -0.000003869</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004777341 -0.016719721 0.000007578</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004765800 0.016728762 0.000007112</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020267122 0.008022078 -0.000004436</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020282333 -0.008025239 0.000007300</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000420004 0.006301862 0.000001034</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000421012 -0.006313244 0.000002912</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002793981 -0.013398567 0.000006268</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002794694 0.013409651 0.000007474</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002583042 0.007727287 -0.000006854</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002587135 -0.007723666 -0.000008637</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005890942 -0.007948064 0.000006214</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005890568 0.007947611 0.000005785</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019007618 0.006772382 -0.000000861</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019008374 -0.006774854 0.000000182</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017586930 0.002855987 0.000004438</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017600677 -0.002869951 -0.000020873</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001899409 0.003402118 -0.000001404</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001895765 -0.003396401 -0.000001180</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001517696 0.001723456 -0.000000788</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001512930 -0.001727877 -0.000000549</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002422882 0.001395187 -0.000001629</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002423349 -0.001396899 -0.000001947</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001635804 -0.002117397 0.000001797</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001636684 0.002119586 0.000001992</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006922694 -0.001149839 -0.000005748</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006921795 0.001155553 0.000000620</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.044034845</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009761326</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">-1568.02942870932</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1568.02948163482</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000052925499</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1568.02945589187</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000025742951</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1568.02949560164</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000039709770</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1568.02949716825</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001566608</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1568.02949721912</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000050868</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1568.02949722924</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010125</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1568.02949722992</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000675</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1568.02949723015</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000228</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1568.02949723013</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1568.02949723</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.562220702996e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.128388489367e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.779991960852e+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=279904980.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      161166 IEndB=      161166 NGot=   402653184 MDV=   127857253</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   127857253 LenY=   127810156</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=  23436 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="216">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="216">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</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
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                  <scalar dataType="xsd:string">PT807S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-28T01:01:42.000+01:00</scalar>
               </property>
               <property>
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">Cl Cl N N C C C C C C C C C C C C C C H H H H H H H H H H</array>
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                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  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  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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>
                        </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="216">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="216">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  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  H  1S|2S|20  H  1S|2S|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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="216">0.74384 1.22402 0.97463 1.01035 1.08902 0.92813 1.78258 1.80266 1.80224 0.22881 0.22723 0.22788 0.66739 0.92311 0.91100 0.57464 0.95217 0.97558 0.74384 1.22402 0.97463 1.01035 1.08902 0.92813 1.78258 1.80266 1.80224 0.22881 0.22723 0.22788 0.66739 0.92311 0.91100 0.57464 0.95217 0.97558 1.15997 0.83004 0.90360 0.82400 0.85956 1.13984 0.84284 -0.01427 0.24659 0.29377 1.15997 0.83004 0.90360 0.82400 0.85956 1.13984 0.84284 -0.01427 0.24659 0.29377 1.17436 0.81400 0.75943 0.40755 0.90872 0.91950 0.78074 -0.11815 -0.30011 0.21811 1.17436 0.81400 0.75943 0.40755 0.90872 0.91950 0.78074 -0.11815 -0.30011 0.21811 1.17441 0.81404 0.75534 0.55475 0.91632 0.93924 0.74790 0.06276 0.14752 0.24450 1.17441 0.81404 0.75534 0.55475 0.91632 0.93924 0.74790 0.06276 0.14752 0.24450 1.17440 0.81402 0.75657 0.56072 0.93202 0.93563 0.73591 0.09776 0.12417 0.21812 1.17440 0.81402 0.75657 0.56072 0.93202 0.93563 0.73591 0.09776 0.12417 0.21812 1.17438 0.81410 0.75363 0.51980 0.93159 0.91573 0.77138 0.06640 0.03304 0.22883 1.17438 0.81410 0.75363 0.51980 0.93159 0.91573 0.77138 0.06640 0.03304 0.22883 1.17438 0.81408 0.75362 0.52349 0.91280 0.93692 0.76727 -0.03188 0.12094 0.23256 1.17438 0.81408 0.75362 0.52349 0.91280 0.93692 0.76727 -0.03188 0.12094 0.23256 1.17453 0.81398 0.75548 0.63256 0.75866 0.95002 0.81475 -0.03980 -0.01015 0.24981 1.17453 0.81398 0.75548 0.63256 0.75866 0.95002 0.81475 -0.03980 -0.01015 0.24981 1.17446 0.81399 0.77780 0.51482 0.91260 0.93469 0.72317 0.08210 0.21402 0.21364 1.17446 0.81399 0.77780 0.51482 0.91260 0.93469 0.72317 0.08210 0.21402 0.21364 0.51362 0.24916 0.51362 0.24916 0.51017 0.21244 0.51017 0.21244 0.51098 0.23000 0.51098 0.23000 0.51091 0.23077 0.51091 0.23077 0.50938 0.24688 0.50938 0.24688</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="28">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">Cl Cl N N C C C C C C C C C C C C C C H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">-0.045265 -0.045265 -0.085953 -0.085953 0.435846 0.435846 -0.356789 -0.356789 -0.349321 -0.349321 -0.208882 -0.208882 -0.204181 -0.204181 -0.099854 -0.099854 -0.361292 -0.361292 0.237225 0.237225 0.277388 0.277388 0.259015 0.259015 0.258318 0.258318 0.243743 0.243744</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">1.92960964e-07 2.69289515e-08 4.11678542e-06</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.0000 0.0000 0.0000</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.0000</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-135.8999 -101.6762 -123.7387</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">8.9401 0.0003 0.0003</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-15.4616 18.7620 -3.3004 8.9401 0.0003 0.0003</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-0.2970 0.0545 0.0398 -0.0773 0.0373 0.0178 -0.0901 0.0221 0.0113 0.0041</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-19200.5166 -641.1568 -134.1134 464.0114 0.0703 172.8359 -0.0047 0.0575 -0.0071 -2715.6770 -3065.8356 -159.6200 0.0013 0.0174 44.0775</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">-1568.0294972</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.093E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.617E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-11.4953441,13.9491163,-2.4537723,6.6467799,0.0002138,0.000219</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C14H10Cl2N2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.0000002 0. 0.0000041</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="7.56248426"
                        y3="-0.5068376"
                        z3="-0.00022057">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000054584 -0.000009080 0.000000078</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000054644 0.000009077 0.000000055</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000699974 -0.000711971 -0.000001213</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000700317 0.000711845 0.000002122</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000715908 -0.000257477 0.000001931</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000716228 0.000257440 -0.000001918</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000382457 -0.000067421 0.000000395</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000382560 0.000067648 -0.000000343</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000228190 0.000251854 0.000000750</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000228256 -0.000252017 0.000000352</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000603835 -0.000092396 -0.000000570</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000603801 0.000092308 -0.000000007</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000500268 -0.000220837 0.000000326</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000500211 0.000220888 0.000000534</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000756207 0.000189515 0.000000033</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000756096 -0.000189480 -0.000000085</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.001503450 0.000060610 -0.000005612</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.001503687 -0.000060274 0.000001549</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000001982 -0.000027250 -0.000000126</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000002063 0.000027153 -0.000000180</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000021316 -0.000024914 -0.000000163</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000021399 0.000024982 -0.000000043</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000118754 -0.000063568 0.000000032</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000118777 0.000063592 0.000000106</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000060377 0.000105478 -0.000000271</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000060385 -0.000105511 -0.000000254</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000241936 0.000105604 0.000001828</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000241913 -0.000105795 0.000000691</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-7.56102741"
                        y3="0.50648079"
                        z3="-0.00008103"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.66397977"
                        y3="-0.26852139"
                        z3="-0.00006353"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.6625216"
                        y3="0.26816359"
                        z3="-0.00008918"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.00917115"
                        y3="0.37706332"
                        z3="-0.00007668"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.00771362"
                        y3="-0.37742033"
                        z3="-0.00009215"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.95360435"
                        y3="1.44163584"
                        z3="-0.00002089"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.95214742"
                        y3="-1.44199279"
                        z3="-0.00003521"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.48632987"
                        y3="-0.96673606"
                        z3="-0.00017832"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.48487282"
                        y3="0.96637911"
                        z3="-0.00014225"/>
                  <atom elementType="C"
                        id="a11"
                        x3="5.33985029"
                        y3="1.18274069"
                        z3="-0.00005983"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-5.33839334"
                        y3="-1.18309739"
                        z3="-0.00002913"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.86610062"
                        y3="-1.23858048"
                        z3="-0.00022184"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.8646436"
                        y3="1.23822357"
                        z3="-0.00013823"/>
                  <atom elementType="C"
                        id="a15"
                        x3="5.77559914"
                        y3="-0.15733102"
                        z3="-0.00016211"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-5.77414211"
                        y3="0.15697424"
                        z3="-0.00008207"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.57754801"
                        y3="0.68594369"
                        z3="-0.000033"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.57609059"
                        y3="-0.68630116"
                        z3="-0.00010809"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.60122516"
                        y3="2.48003266"
                        z3="0.00006003"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.59976894"
                        y3="-2.48038966"
                        z3="0.00000636"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.7564995"
                        y3="-1.78199969"
                        z3="-0.00021814"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.7550428"
                        y3="1.78164287"
                        z3="-0.00018411"/>
                  <atom elementType="H"
                        id="a23"
                        x3="6.06543259"
                        y3="2.00121259"
                        z3="-0.00001573"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-6.0639757"
                        y3="-2.00156931"
                        z3="0.00001267"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.23609325"
                        y3="-2.26809612"
                        z3="-0.00029478"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.23463607"
                        y3="2.26773932"
                        z3="-0.00017302"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.27021788"
                        y3="1.74721358"
                        z3="-0.0000394"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.26876081"
                        y3="-1.74757084"
                        z3="-0.00012179"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">267.06919999999985</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H10Cl2N2/c15-13-5-1-11(2-6-13)9-17-18-10-12-3-7-14(16)8-4-12/h1-10H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,9,8,10,11,13,12,14,17,18,5,6,15,16,1,2,3,4/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:28ClClN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;;;s5;s6;s5;s6;s7;s8;s9;s10;s1s11s13;s2s12s14;s3s5;s4s6;s7;s8;s9;s10;s11;s12;s13;s14;s17;s18;/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-KIMIK2065</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000219483</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">28-Nov-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">78</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H10Cl2N2)]</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="7.56248"
                        y3="-0.50684"
                        z3="-0.00022"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-7.56103"
                        y3="0.50648"
                        z3="-0.00008"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.66398"
                        y3="-0.26852"
                        z3="-0.00006"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.66252"
                        y3="0.26816"
                        z3="-0.00009"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.00917"
                        y3="0.37706"
                        z3="-0.00008"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.00771"
                        y3="-0.37742"
                        z3="-0.00009"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.9536"
                        y3="1.44164"
                        z3="-0.00002"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.95215"
                        y3="-1.44199"
                        z3="-0.00004"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.48633"
                        y3="-0.96674"
                        z3="-0.00018"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.48487"
                        y3="0.96638"
                        z3="-0.00014"/>
                  <atom elementType="C"
                        id="a11"
                        x3="5.33985"
                        y3="1.18274"
                        z3="-0.00006"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-5.33839"
                        y3="-1.1831"
                        z3="-0.00003"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.8661"
                        y3="-1.23858"
                        z3="-0.00022"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.86464"
                        y3="1.23822"
                        z3="-0.00014"/>
                  <atom elementType="C"
                        id="a15"
                        x3="5.7756"
                        y3="-0.15733"
                        z3="-0.00016"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-5.77414"
                        y3="0.15697"
                        z3="-0.00008"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.57755"
                        y3="0.68594"
                        z3="-0.00003"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.57609"
                        y3="-0.6863"
                        z3="-0.00011"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.60123"
                        y3="2.48003"
                        z3="0.00006"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.59977"
                        y3="-2.48039"
                        z3="0.00001"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.7565"
                        y3="-1.7820"
                        z3="-0.00022"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.75504"
                        y3="1.78164"
                        z3="-0.00018"/>
                  <atom elementType="H"
                        id="a23"
                        x3="6.06543"
                        y3="2.00121"
                        z3="-0.00002"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-6.06398"
                        y3="-2.00157"
                        z3="0.00001"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.23609"
                        y3="-2.2681"
                        z3="-0.0003"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.23464"
                        y3="2.26774"
                        z3="-0.00017"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.27022"
                        y3="1.74721"
                        z3="-0.00004"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.26876"
                        y3="-1.74757"
                        z3="-0.00012"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
               </bondArray>
               <formula concise="C14H10Cl2N2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">267.06919999999985</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/C14H10Cl2N2/c15-13-5-1-11(2-6-13)9-17-18-10-12-3-7-14(16)8-4-12/h1-10H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,9,8,10,11,13,12,14,17,18,5,6,15,16,1,2,3,4/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:28ClClN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;;;s5;s6;s5;s6;s7;s8;s9;s10;s1s11s13;s2s12s14;s3s5;s4s6;s7;s8;s9;s10;s11;s12;s13;s14;s17;s18;/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-29798.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=000219483-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">000219483</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">35 35 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">34.9688527 34.9688527 14.0030740 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 1.0078250 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="28">3 3 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">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">0.001508 0.000359 0.005838 0.002051</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO NO NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-9.963055e-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">1218.1463506588</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">216</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">496</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">216</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">71</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">71</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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="7.562484"
                                 y3="-0.506838"
                                 z3="-0.000221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-7.561027"
                                 y3="0.506481"
                                 z3="-0.000081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.66398"
                                 y3="-0.268521"
                                 z3="-0.000064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.662522"
                                 y3="0.268164"
                                 z3="-0.000089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.009171"
                                 y3="0.377063"
                                 z3="-0.000077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.007714"
                                 y3="-0.37742"
                                 z3="-0.000092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.953604"
                                 y3="1.441636"
                                 z3="-0.000021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.952147"
                                 y3="-1.441993"
                                 z3="-0.000035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.48633"
                                 y3="-0.966736"
                                 z3="-0.000178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.484873"
                                 y3="0.966379"
                                 z3="-0.000142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="5.33985"
                                 y3="1.182741"
                                 z3="-0.00006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-5.338393"
                                 y3="-1.183097"
                                 z3="-0.000029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.866101"
                                 y3="-1.23858"
                                 z3="-0.000222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.864644"
                                 y3="1.238224"
                                 z3="-0.000138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="5.775599"
                                 y3="-0.157331"
                                 z3="-0.000162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.774142"
                                 y3="0.156974"
                                 z3="-0.000082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.577548"
                                 y3="0.685944"
                                 z3="-0.000033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.576091"
                                 y3="-0.686301"
                                 z3="-0.000108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.601225"
                                 y3="2.480033"
                                 z3="0.00006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.599769"
                                 y3="-2.48039"
                                 z3="0.000006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.7565"
                                 y3="-1.7820"
                                 z3="-0.000218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.755043"
                                 y3="1.781643"
                                 z3="-0.000184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="6.065433"
                                 y3="2.001213"
                                 z3="-0.000016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-6.063976"
                                 y3="-2.001569"
                                 z3="0.000013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.236093"
                                 y3="-2.268096"
                                 z3="-0.000295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.234636"
                                 y3="2.267739"
                                 z3="-0.000173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.270218"
                                 y3="1.747214"
                                 z3="-0.000039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.268761"
                                 y3="-1.747571"
                                 z3="-0.000122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                        </bondArray>
                        <formula concise="C14H10Cl2N2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">267.06919999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H10Cl2N2/c15-13-5-1-11(2-6-13)9-17-18-10-12-3-7-14(16)8-4-12/h1-10H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,9,8,10,11,13,12,14,17,18,5,6,15,16,1,2,3,4/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:28ClClN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;;;s5;s6;s5;s6;s7;s8;s9;s10;s1s11s13;s2s12s14;s3s5;s4s6;s7;s8;s9;s10;s11;s12;s13;s14;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 15.157421 0.000000 6.902619 8.261439 0.000000 8.261438 6.902620 1.430957 0.000000 4.638312 10.570990 2.432427 3.673308 0.000000 10.570990 4.638312 3.673309 2.432428 6.064004 0.000000 4.101288 11.552543 3.707595 4.762946 1.423120 7.195062 0.000000 11.552543 4.101288 4.762947 3.707596 7.195062 1.423120 8.415237 0.000000 4.102016 11.145154 2.907432 4.328735 1.426000 6.520729 2.453284 7.453644 0.000000 11.145154 4.102016 4.328736 2.907433 6.520729 1.426000 7.453644 2.453284 7.234266 0.000000 2.791913 12.918590 4.895909 6.071649 2.466005 8.492110 1.410214 9.655591 2.838272 8.827375 0.000000 12.918589 2.791913 6.071650 4.895909 8.492110 2.466005 9.655591 1.410215 8.827375 2.838271 10.937187 0.000000 2.793909 12.549054 4.312637 5.730266 2.461400 7.920768 2.831291 8.820594 1.406296 8.637165 2.467232 10.204645 0.000000 12.549054 2.793909 5.730267 4.312638 7.920768 2.461401 8.820594 2.831292 8.637165 1.406296 10.204645 2.467232 10.041014 0.000000 1.820745 13.353136 5.112828 6.452166 2.817570 8.786070 2.424121 9.812207 2.428145 9.328401 1.409138 11.161228 1.412900 10.731372 0.000000 13.353136 1.820745 6.452167 5.112829 8.786070 2.817570 9.812207 2.424121 9.328401 2.428145 11.161228 1.409137 10.731372 1.412901 11.554017 0.000000 6.102638 9.140337 1.321215 2.278696 1.464565 4.706949 2.493334 5.925001 2.524837 5.070182 3.794960 7.164046 3.810298 6.465822 4.281909 7.370696 0.000000 9.140337 6.102638 2.278697 1.321216 4.706949 1.464565 5.925001 2.493334 5.070182 2.524837 7.164046 3.794960 6.465822 3.810299 7.370696 4.281909 3.439258 0.000000 4.961146 11.335377 4.022680 4.803322 2.184722 7.200216 1.096558 8.510917 3.448683 7.245960 2.169282 9.661019 3.927849 8.556461 3.418127 9.658888 2.704445 6.068795 0.000000 11.335378 4.961145 4.803324 4.022682 7.200217 2.184722 8.510918 1.096558 7.245961 3.448683 9.661020 2.169282 8.556462 3.927849 9.658889 3.418126 6.068796 2.704446 8.744147 0.000000 4.972275 10.568278 2.582491 3.986588 2.173798 5.932875 3.438733 6.717258 1.094215 6.819701 3.932351 8.117018 2.178468 8.197780 3.428485 8.748227 2.735082 4.468993 4.344938 6.394521 0.000000 10.568278 4.972275 3.986589 2.582492 5.932875 2.173798 6.717258 3.438733 6.819701 1.094215 8.117018 3.932351 8.197779 2.178467 8.748227 3.428485 4.468993 2.735082 6.394520 4.344938 6.563281 0.000000 2.920870 13.708196 5.858958 6.947578 3.461012 9.379760 2.184708 10.592808 3.931983 9.606208 1.093786 11.840062 3.454657 10.956675 2.177916 11.982352 4.676649 8.100347 2.510297 10.653680 5.026106 8.823208 0.000000 13.708196 2.920869 6.947579 5.858958 9.379759 3.461011 10.592807 2.184708 9.606208 3.931983 11.840062 1.093786 10.956675 3.454657 11.982352 2.177915 8.100347 4.676649 10.653679 2.510296 8.823208 5.026105 12.772816 0.000000 2.917897 13.094448 4.990242 6.420769 3.457752 8.457837 3.925161 9.225302 2.180644 9.301456 3.452396 10.630004 1.093982 10.692014 2.178622 11.274140 4.702266 6.993420 5.021705 8.838412 2.526791 8.958719 4.349115 11.303212 0.000000 13.094448 2.917897 6.420770 4.990243 8.457837 3.457752 9.225302 3.925161 9.301456 2.180644 10.630004 3.452395 10.692014 1.093981 11.274140 2.178622 6.993420 4.702266 8.838411 5.021705 8.958719 2.526791 11.303212 4.349114 11.410958 0.000000 6.683813 8.917977 2.104926 2.433736 2.213882 4.776481 2.700729 6.119162 3.503809 4.818775 4.108593 7.229140 4.673900 6.155940 4.891395 7.221625 1.104874 3.744792 2.443485 6.448985 3.829411 4.025408 4.801937 8.236733 5.643658 6.525647 0.000000 8.917977 6.683813 2.433737 2.104926 4.776481 2.213882 6.119162 2.700729 4.818775 3.503809 7.229140 4.108593 6.155941 4.673901 7.221625 4.891395 3.744792 1.104874 6.448984 2.443486 4.025408 3.829411 8.236734 4.801937 6.525647 5.643658 4.319715 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H10Cl2N2</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="7.570655"
                                 y3="-0.349342"
                                 z3="-0.000112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-7.570655"
                                 y3="0.349342"
                                 z3="0.000028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.668687"
                                 y3="-0.254496"
                                 z3="0.000045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.668686"
                                 y3="0.254495"
                                 z3="0.00002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.999949"
                                 y3="0.439705"
                                 z3="0.000032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.999949"
                                 y3="-0.439705"
                                 z3="0.000017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.922046"
                                 y3="1.523683"
                                 z3="0.000088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.922046"
                                 y3="-1.523683"
                                 z3="0.000074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.504943"
                                 y3="-0.893883"
                                 z3="-0.000069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.504943"
                                 y3="0.893883"
                                 z3="-0.000033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="5.313375"
                                 y3="1.293664"
                                 z3="0.000049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-5.313375"
                                 y3="-1.293663"
                                 z3="0.00008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.890067"
                                 y3="-1.136983"
                                 z3="-0.000113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.890067"
                                 y3="1.136984"
                                 z3="-0.000029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="5.77689"
                                 y3="-0.03706"
                                 z3="-0.000053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.77689"
                                 y3="0.037059"
                                 z3="0.000027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.562214"
                                 y3="0.718756"
                                 z3="0.000076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.562214"
                                 y3="-0.718756"
                                 z3="0.000001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.548155"
                                 y3="2.554529"
                                 z3="0.000169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.548156"
                                 y3="-2.55453"
                                 z3="0.000115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.79222"
                                 y3="-1.724144"
                                 z3="-0.000109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.79222"
                                 y3="1.724144"
                                 z3="-0.000075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="6.021785"
                                 y3="2.127044"
                                 z3="0.000093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-6.021785"
                                 y3="-2.127043"
                                 z3="0.000122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.281383"
                                 y3="-2.158585"
                                 z3="-0.000186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.281383"
                                 y3="2.158584"
                                 z3="-0.000064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.232887"
                                 y3="1.773407"
                                 z3="0.00007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.232887"
                                 y3="-1.773407"
                                 z3="-0.000013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                        </bondArray>
                        <formula concise="C14H10Cl2N2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">267.06919999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H10Cl2N2/c15-13-5-1-11(2-6-13)9-17-18-10-12-3-7-14(16)8-4-12/h1-10H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,9,8,10,11,13,12,14,17,18,5,6,15,16,1,2,3,4/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:28ClClN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;;;s5;s6;s5;s6;s7;s8;s9;s10;s1s11s13;s2s12s14;s3s5;s4s6;s7;s8;s9;s10;s11;s12;s13;s14;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.3242063 0.0703331 0.0682673</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= 9316 NPrTT= 46766 LenC2= 7128 LenP2D= 22780.</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= 216 RedAO= T EigKep= 7.86D-04 NBF= 216</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216</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= 187 189 189 189 189 MxSgAt= 28 MxSgA2= 28.</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">-1567.79612107895</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1567.84450758813</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.048386509175</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1567.99557083833</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.151063250207</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1567.98508711654</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.010483721797</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1568.02333132899</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.038244212449</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1568.02926957833</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005938249347</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1568.02945654355</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000186965217</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1568.02948694577</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000030402215</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1568.02948966613</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002720362</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1568.02948305774</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000006608393</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1568.02948314132</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000083581</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1568.02948301223</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000129082</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1568.02948327070</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000258469</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1568.02948328535</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014646</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1568.02948328611</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000764</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1568.02948328619</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000080</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1568.02948328619</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000007</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1568.02948329</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.562220768132e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.128388660311e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.779992058234e+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=279905332.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      161518 IEndB=      161518 NGot=   402653184 MDV=   127856901</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   127856901 LenY=   127809804</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=  23436 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=    28.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     29 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=1111111111111111111111111111</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= 402652684 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=279752424.</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= 23436 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 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 0 Test12= 1.18D-14 1.15D-09 XBig12= 1.92D+03 4.01D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 84 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 1 Test12= 1.18D-14 1.15D-09 XBig12= 2.58D+02 5.05D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 2 Test12= 1.18D-14 1.15D-09 XBig12= 1.54D+00 2.14D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 3 Test12= 1.18D-14 1.15D-09 XBig12= 1.90D-03 5.84D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">74 vectors produced by pass 4 Test12= 1.18D-14 1.15D-09 XBig12= 4.13D-07 8.56D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">19 vectors produced by pass 5 Test12= 1.18D-14 1.15D-09 XBig12= 4.33D-11 6.69D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.18D-14 1.15D-09 XBig12= 4.36D-15 8.89D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 431 with 87 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 256.65 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">536.737 12.838 166.309 -0.003 0.002 66.902</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">944.150 61.447 365.290 -0.004 0.005 97.555</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">PT1336S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-28T01:07:26.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="71">-100.71298 -100.71298 -14.03192 -14.03190 -9.98177 -9.98177 -9.95156 -9.95156 -9.93815 -9.93815 -9.93416 -9.93416 -9.93375 -9.93375 -9.93267 -9.93267 -9.92818 -9.92818 -9.19199 -9.19199 -7.01770 -7.01770 -7.00415 -7.00415 -7.00359 -7.00359 -0.91880 -0.82473 -0.82199 -0.79895 -0.77621 -0.76198 -0.70350 -0.70339 -0.70088 -0.67980 -0.60224 -0.58130 -0.57794 -0.56540 -0.53329 -0.51373 -0.47457 -0.47339 -0.46219 -0.43468 -0.42582 -0.42426 -0.41542 -0.40526 -0.39918 -0.39872 -0.38427 -0.37965 -0.36754 -0.35463 -0.34587 -0.33446 -0.33246 -0.32876 -0.31932 -0.30027 -0.29214 -0.27782 -0.27778 -0.26933 -0.25199 -0.25198 -0.23927 -0.20888 -0.19777</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="145">-0.11611 -0.07502 -0.06111 -0.06039 -0.02283 -0.02244 -0.01684 -0.00385 0.08212 0.08616 0.08659 0.09365 0.09622 0.11520 0.12313 0.13410 0.13710 0.13826 0.14086 0.15282 0.15343 0.16708 0.18582 0.19578 0.20401 0.20642 0.21731 0.22564 0.24475 0.25434 0.26492 0.28138 0.28637 0.28678 0.29884 0.29895 0.30153 0.31411 0.31460 0.31779 0.32217 0.34009 0.34138 0.34221 0.34862 0.36125 0.36844 0.36880 0.37123 0.37204 0.37744 0.38627 0.38715 0.39295 0.39772 0.40290 0.40811 0.41480 0.41801 0.41842 0.43153 0.44440 0.46012 0.48046 0.48051 0.48955 0.49694 0.50369 0.50497 0.54726 0.55079 0.58833 0.59873 0.60252 0.60344 0.60691 0.62024 0.62473 0.63633 0.64020 0.64590 0.67910 0.68000 0.68747 0.68753 0.70653 0.72862 0.74526 0.75218 0.78726 0.78852 0.86072 0.87027 0.89962 0.92116 0.93101 0.93692 0.94584 0.95752 0.97161 0.98920 1.02204 1.02480 1.03470 1.05169 1.07946 1.09309 1.14624 1.15297 1.18808 1.20792 1.22791 1.22857 1.29956 1.33947 1.43228 1.43388 1.45316 1.55512 5.86485 5.86488 5.89654 5.89677 5.89942 5.89952 8.79216 8.79697 22.24835 22.25724 22.47770 22.47954 22.54687 22.54758 22.56132 22.56990 22.63802 22.64458 22.67787 22.68590 22.75266 22.75414 31.47874 31.53977 217.69333 217.69873</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="28">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="28">Cl Cl N N C C C C C C C C C C C C C C H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="28">-0.045267 -0.045267 -0.085957 -0.085958 0.435844 0.435844 -0.356766 -0.356767 -0.349326 -0.349326 -0.208882 -0.208882 -0.204168 -0.204169 -0.099868 -0.099868 -0.361291 -0.361290 0.237225 0.237226 0.277384 0.277384 0.259014 0.259014 0.258312 0.258312 0.243747 0.243747</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="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">Cl Cl N N C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">-0.045267 -0.045267 -0.085957 -0.085958 0.435844 0.435844 -0.119541 -0.119541 -0.071942 -0.071942 0.050131 0.050132 0.054144 0.054143 -0.099868 -0.099868 -0.117544 -0.117544</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">-9.60570924e-07 -2.33690093e-07 4.12261493e-06</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">5.36737306e+02 1.28381076e+01 1.66309253e+02 -2.95464994e-03 1.61444437e-03 6.69024760e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-5.0534 0.0022 0.0025 0.0033 3.4851 15.3444 23.7814 29.4009 34.9163</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="78">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="78">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="78">23.7814 29.4009 34.9163 60.1808 92.8793 108.0559 159.8587 182.2077 194.6272 225.0346 245.4634 284.5914 312.5514 351.6657 354.6104 389.3245 412.7130 413.6288 428.4068 504.7362 514.4766 527.5014 536.9166 622.0443 624.5212 675.6261 698.4278 716.7579 721.2326 826.6174 828.9953 842.9093 844.2658 846.2021 863.2353 950.9841 954.8817 969.5461 980.6431 984.9606 989.2165 992.9981 997.7993 998.4365 1068.8154 1069.6445 1107.7111 1109.0307 1179.0853 1179.3576 1228.8239 1235.5778 1291.4706 1294.6785 1309.5976 1356.6700 1372.0011 1373.4328 1399.3890 1401.1705 1473.0020 1477.0331 1504.3213 1565.4764 1577.0700 1594.7216 1598.5815 1604.3188 3029.7763 3033.5287 3133.3081 3133.3225 3155.2548 3155.2733 3170.1156 3170.1326 3175.1362 3175.2059</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="78">13.9287 9.8197 3.7216 8.0333 8.7766 10.0941 3.6028 10.4976 4.5128 9.1776 5.4670 5.9273 8.8810 3.7752 6.1202 5.5695 2.9258 3.0234 9.3186 2.6914 5.7617 3.0452 8.0178 7.1485 7.1857 6.5288 6.8807 3.5979 3.5581 1.3215 1.3193 4.5369 1.3548 1.4072 4.1975 1.3431 1.3465 8.1402 1.4451 1.3689 1.4402 1.5204 4.0192 3.9350 2.8328 2.8129 1.3618 1.3582 1.1149 1.1168 2.2024 1.8348 1.3723 1.2923 1.5325 2.9644 4.5080 2.8023 4.4358 3.9683 2.4480 2.7592 5.6548 7.8495 7.1896 6.4593 6.2449 6.3781 1.0877 1.0889 1.0898 1.0898 1.0885 1.0885 1.0957 1.0957 1.0977 1.0977</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="78">0.0046 0.0050 0.0027 0.0171 0.0446 0.0694 0.0542 0.2053 0.1007 0.2738 0.1941 0.2828 0.5112 0.2751 0.4534 0.4974 0.2936 0.3048 1.0077 0.4040 0.8985 0.4992 1.3618 1.6297 1.6513 1.7559 1.9775 1.0890 1.0905 0.5320 0.5342 1.8992 0.5690 0.5937 1.8429 0.7156 0.7234 4.5084 0.8188 0.7825 0.8303 0.8833 2.3576 2.3112 1.9067 1.8962 0.9845 0.9842 0.9132 0.9152 1.9594 1.6504 1.3486 1.2763 1.5485 3.2147 4.9997 3.1145 5.1180 4.5902 3.1294 3.5466 7.5396 11.3341 10.5356 9.6784 9.4026 9.6722 5.8830 5.9038 6.3037 6.3037 6.3848 6.3849 6.4879 6.4880 6.5201 6.5205</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="78">0.0045 0.1178 0.7782 0.0000 0.0000 5.5611 0.0000 0.0000 10.6335 3.9749 0.0000 0.0000 11.6793 2.8720 19.9113 0.0000 0.1284 0.0000 0.0000 72.6917 0.0000 0.0000 32.9061 0.9295 0.0000 0.0000 10.5191 5.0099 0.0000 53.5180 0.0000 37.4759 64.1865 0.0000 0.0000 12.1783 0.0000 0.0000 24.3432 0.0000 23.3926 0.0000 97.3580 0.0000 163.8962 0.0000 19.6719 0.0000 23.5264 0.0000 31.3277 0.0000 7.0806 0.0000 9.5946 0.0000 25.3368 0.0000 0.0000 32.0754 195.7547 0.0000 0.0000 30.8959 0.0000 23.9175 0.0000 274.9959 43.4597 0.0000 0.1420 14.9731 1.0925 0.0125 12.3833 0.0039 9.0980 0.0090</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="28">17 17 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="6552">0.00 0.00 0.32 0.00 0.00 0.32 0.00 0.00 -0.32 0.00 0.00 -0.32 0.00 0.00 -0.18 0.00 0.00 -0.18 0.00 0.00 -0.09 0.00 0.00 -0.09 0.00 0.00 -0.14 0.00 0.00 -0.14 0.00 0.00 0.05 0.00 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.10 0.00 0.00 0.10 0.00 0.00 -0.27 0.00 0.00 -0.27 0.00 0.00 -0.13 0.00 0.00 -0.13 0.00 0.00 -0.21 0.00 0.00 -0.21 0.00 0.00 0.13 0.00 0.00 0.13 0.00 0.00 0.04 0.00 0.00 0.04 0.00 0.00 -0.26 0.00 0.00 -0.26 0.04 0.24 0.00 0.04 0.24 0.00 -0.01 -0.26 0.00 -0.01 -0.26 0.00 -0.03 -0.14 0.00 -0.03 -0.14 0.00 -0.11 -0.06 0.00 -0.11 -0.06 0.00 0.08 -0.10 0.00 0.08 -0.10 0.00 -0.10 0.05 0.00 -0.10 0.05 0.00 0.10 0.02 0.00 0.10 0.02 0.00 0.01 0.09 0.00 0.01 0.09 0.00 -0.04 -0.23 0.00 -0.04 -0.23 0.00 -0.20 -0.10 0.00 -0.20 -0.10 0.00 0.15 -0.16 0.00 0.15 -0.16 0.00 -0.16 0.11 0.00 -0.16 0.11 0.00 0.18 0.05 0.00 0.18 0.05 0.00 -0.09 -0.24 0.00 -0.09 -0.24 0.00 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 -0.05 0.00 0.00 -0.05 0.00 0.00 0.02 0.00 0.00 0.02 0.00 0.00 0.19 0.00 0.00 0.19 0.00 0.00 -0.15 0.00 0.00 -0.15 0.00 0.00 0.18 0.00 0.00 0.18 0.00 0.00 -0.17 0.00 0.00 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.03 0.00 0.00 0.32 0.00 0.00 0.32 0.00 0.00 -0.27 0.00 0.00 -0.27 0.00 0.00 0.31 0.00 0.00 0.31 0.00 0.00 -0.30 0.00 0.00 -0.30 0.00 0.00 0.11 0.00 0.00 0.11 0.00 0.00 -0.18 0.00 0.00 0.18 0.00 0.00 0.05 0.00 0.00 -0.05 0.00 0.00 0.21 0.00 0.00 -0.21 0.00 0.00 0.11 0.00 0.00 -0.11 0.00 0.00 0.29 0.00 0.00 -0.29 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 0.21 0.00 0.00 -0.21 0.00 0.00 0.05 0.00 0.00 -0.05 0.00 0.00 0.16 0.00 0.00 -0.16 0.00 0.00 0.07 0.00 0.00 -0.07 0.00 0.00 0.38 0.00 0.00 -0.38 0.00 0.00 -0.09 0.00 0.00 0.09 0.00 0.00 0.25 0.00 0.00 -0.25 0.00 0.00 0.17 0.00 0.00 -0.17 -0.16 -0.13 0.00 0.16 0.13 0.00 0.02 0.08 0.00 -0.02 -0.08 0.00 -0.08 0.20 0.00 0.08 -0.20 0.00 -0.03 0.15 0.00 0.03 -0.15 0.00 -0.16 0.17 0.00 0.16 -0.17 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      </module>
   </module>
</module>
