<?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-KIMIK2063</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000271966</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">15-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-4.37888"
                        y3="-2.60577"
                        z3="2.10419"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-7.01946"
                        y3="-2.07156"
                        z3="0.5477"/>
                  <atom elementType="N"
                        id="a3"
                        x3="4.10064"
                        y3="0.00063"
                        z3="0.6571"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.33381"
                        y3="0.78793"
                        z3="-1.19402"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.81246"
                        y3="0.21272"
                        z3="-0.73475"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.56545"
                        y3="0.47924"
                        z3="-0.5324"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.88525"
                        y3="-0.8154"
                        z3="-0.05436"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.52474"
                        y3="1.52791"
                        z3="-0.44249"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.17841"
                        y3="-0.99585"
                        z3="0.55986"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.79461"
                        y3="1.2278"
                        z3="0.1589"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.03235"
                        y3="-1.97332"
                        z3="-0.15402"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.30425"
                        y3="2.87523"
                        z3="-0.90384"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.54321"
                        y3="-2.28801"
                        z3="1.1007"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.80166"
                        y3="2.26573"
                        z3="0.26094"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.41265"
                        y3="-3.18051"
                        z3="0.35516"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.26945"
                        y3="3.83136"
                        z3="-0.78898"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.6835"
                        y3="-3.33879"
                        z3="1.00438"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.54298"
                        y3="3.51954"
                        z3="-0.19917"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.19456"
                        y3="-0.04631"
                        z3="-0.72558"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-1.96889"
                        y3="0.64196"
                        z3="-1.17299"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.1905"
                        y3="-0.91877"
                        z3="0.37626"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.3938"
                        y3="0.19171"
                        z3="-1.4253"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.37923"
                        y3="-1.54068"
                        z3="0.76143"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-5.57797"
                        y3="-0.43416"
                        z3="-1.03454"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-5.56842"
                        y3="-1.30179"
                        z3="0.06224"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.06801"
                        y3="-1.87691"
                        z3="-0.6582"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.34094"
                        y3="3.12423"
                        z3="-1.35097"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.52197"
                        y3="-2.37319"
                        z3="1.57642"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.75584"
                        y3="1.99271"
                        z3="0.71698"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.29747"
                        y3="1.7069"
                        z3="-1.66764"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.76285"
                        y3="-4.05081"
                        z3="0.27675"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.10031"
                        y3="4.84894"
                        z3="-1.13756"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.94019"
                        y3="-4.31826"
                        z3="1.4085"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.2880"
                        y3="4.31244"
                        z3="-0.13086"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.12655"
                        y3="1.4809"
                        z3="-1.86544"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.26389"
                        y3="-1.11062"
                        z3="0.92707"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.40356"
                        y3="0.86504"
                        z3="-2.28227"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-6.50666"
                        y3="-0.2514"
                        z3="-1.5778"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a2 a25" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a30" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a36" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a37" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a38" order="S"/>
               </bondArray>
               <formula concise="C20H13Cl2N3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">353.14009999999973</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/C20H13Cl2N3/c21-16-10-9-13(11-17(16)22)12-23-25-20-14-5-1-3-7-18(14)24-19-8-4-2-6-15(19)20/h1-12,25H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,17,18,11,12,13,14,22,24,21,20,19,7,8,25,23,9,10,6,2,1,5,3,4/E:(1,2)(3,4)(5,6)(7,8)(14,15)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,24.2/rA:38ClClN2NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s4;s6;s6;s3s7;s3s8;s7;s8;s9;s10;s11;s12;s13s15;s14s16;;s5s19;s19;s19;s1s21;s22;s2s23s24;s11;s12;s13;s14;s4;s15;s16;s17;s18;s20;s21;s22;s24;/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-12797.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=000271966.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">000271966</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">35 35 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">34.9688527 34.9688527 14.0030740 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 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 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">3 3 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="41">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">1 2 3 3 4 4 4 5 6 6 7 7 8 8 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 19 19 20 21 21 22 22 23 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">23 25 9 10 5 6 30 20 7 8 9 11 10 12 13 14 15 26 16 27 17 28 18 29 17 31 18 32 33 34 20 21 22 35 23 36 24 37 25 25 38</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="41">1.7139 1.7128 1.3612 1.3593 1.3623 1.4318 1.0345 1.3091 1.4166 1.4241 1.4429 1.4416 1.4368 1.4411 1.4475 1.4498 1.3643 1.0924 1.3634 1.0908 1.3611 1.0916 1.3604 1.0922 1.4358 1.089 1.4377 1.0889 1.0902 1.0901 1.4752 1.4054 1.4087 1.0992 1.3958 1.0949 1.3952 1.0899 1.4 1.3985 1.0913</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="65">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="65">9 5 5 6 4 4 4 7 6 6 9 6 6 10 3 3 7 3 3 8 7 7 15 8 8 16 9 9 17 10 10 18 11 11 17 12 12 18 13 13 15 14 14 16 20 20 21 5 5 19 19 19 23 19 19 24 1 1 21 22 22 25 2 2 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="65">3 4 4 4 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 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="65">10 6 30 30 20 7 8 8 9 11 11 10 12 12 7 13 13 8 14 14 15 26 26 16 27 27 17 28 28 18 29 29 17 31 31 18 32 32 15 33 33 16 34 34 21 22 22 19 35 35 23 36 36 24 37 37 21 25 25 25 38 38 23 24 24</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="65">118.8264 118.4899 119.9935 115.6775 119.4732 123.1719 116.7355 119.9729 117.4024 125.2513 117.3361 117.9035 124.4154 117.6788 123.0955 117.1322 119.7715 122.7485 117.6543 119.5944 121.3335 118.9 119.7633 121.3556 118.67 119.9743 120.2345 117.2886 122.4768 120.2617 117.2103 122.528 120.8665 120.9293 118.2037 120.6335 121.2271 118.1393 120.395 121.2416 118.3622 120.4694 121.2794 118.2512 121.6684 118.5446 119.7861 118.6506 126.0074 115.3402 119.372 120.3723 120.2555 120.5057 120.1703 119.3234 119.5327 119.8331 120.6342 119.4818 120.5111 120.0071 120.0893 119.6907 120.22</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="65">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="96">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="96">10 10 9 9 6 30 5 5 30 30 4 4 4 4 8 8 4 4 7 7 6 6 11 11 6 6 9 9 6 6 12 12 6 6 10 10 3 3 7 7 3 3 8 8 7 7 26 26 8 8 27 27 9 9 28 28 10 10 29 29 11 11 31 31 12 12 32 32 21 21 22 22 20 20 22 22 20 20 21 21 19 19 36 36 19 19 37 37 1 1 21 21 22 22 38 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="96">3 3 3 3 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 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 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="96">9 9 10 10 5 5 6 6 6 6 20 20 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="96">7 13 8 14 20 20 7 8 7 8 19 35 9 11 9 11 10 12 10 12 3 13 3 13 15 26 15 26 3 14 3 14 16 27 16 27 17 28 17 28 18 29 18 29 17 31 17 31 18 32 18 32 15 33 15 33 16 34 16 34 13 33 13 33 14 34 14 34 5 35 5 35 23 36 23 36 24 37 24 37 1 25 1 25 25 38 25 38 2 24 2 24 2 23 2 23</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="96">0.2516 179.9219 1.3719 -179.2423 168.815 16.8696 39.127 -144.8586 -167.7426 8.2718 176.3992 -3.0875 178.2571 -0.5407 2.3663 -176.4315 -177.0569 3.5097 -0.9078 179.6588 -2.1137 178.2242 176.7811 -2.8809 -178.8949 1.7586 2.3066 -177.0399 -1.0466 179.5791 178.4256 -0.9487 -179.864 0.2381 0.7013 -179.1965 -178.1857 1.6804 1.4961 -178.6377 -178.8463 1.1113 0.5596 -179.4828 -0.2928 179.961 179.0482 -0.698 -0.0423 -179.951 179.8542 -0.0544 0.5878 -179.8195 -179.2712 0.3215 0.1161 -179.9981 -179.8392 0.0467 -1.2194 179.1763 178.5336 -1.0707 -0.383 179.7277 179.5284 -0.3608 15.3385 -165.121 -165.003 14.5376 179.7485 -0.3407 0.0941 -179.9951 -179.787 0.4978 -0.1219 -179.8371 179.9811 -0.0452 0.0702 -179.9562 0.0986 -179.8751 179.8162 -0.1575 0.0184 179.996 -179.9552 0.0225 179.929 -0.0487 -0.0972 179.9251</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="96">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">212</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">228</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">38</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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= 17020 NPrTT= 86467 LenC2= 13556 LenP2D= 42060.</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= 292 RedAO= T EigKep= 4.57D-04 NBF= 292</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292</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 11 out of a maximum of 212</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="108">0.00222 0.00774 0.00992 0.01501 0.01565 0.01597 0.01616 0.01655 0.01669 0.01722 0.01772 0.01813 0.01875 0.01882 0.01897 0.01949 0.02011 0.02016 0.02039 0.02061 0.02065 0.02076 0.02086 0.02094 0.02099 0.02106 0.02114 0.02127 0.02134 0.02189 0.02196 0.02326 0.02332 0.02493 0.04084 0.15092 0.15690 0.15863 0.15998 0.16000 0.16000 0.16000 0.16002 0.16004 0.16017 0.16027 0.16043 0.16434 0.21546 0.21961 0.22011 0.22057 0.22223 0.22580 0.22663 0.23412 0.24405 0.24504 0.24616 0.24881 0.24978 0.25000 0.25029 0.25188 0.25857 0.28620 0.32116 0.33601 0.33852 0.34269 0.34302 0.34558 0.34599 0.34634 0.34687 0.34758 0.34791 0.34808 0.34862 0.34939 0.34951 0.35264 0.36703 0.36935 0.37709 0.38479 0.38738 0.39432 0.39616 0.40432 0.41090 0.41595 0.42034 0.42555 0.43364 0.44966 0.45848 0.46230 0.48658 0.50016 0.50259 0.51163 0.51815 0.52118 0.53387 0.55468 0.69010 0.71509</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.55210006D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00103886 0.00000058</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000036 0.00000008</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="202">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="202">3.42349 3.41654 2.59000 2.58680 2.59188 2.65108 1.94572 2.49936 2.71616 2.72839 2.76817 2.72355 2.75263 2.72185 2.72041 2.72065 2.63292 2.05881 2.63435 2.07423 2.62656 2.06749 2.62735 2.06766 2.71023 2.07039 2.71044 2.06991 2.07026 2.06964 2.76422 2.69164 2.68948 2.09550 2.65082 2.06554 2.66034 2.07106 2.67505 2.66566 2.06666 2.05327 2.19771 2.05945 2.02595 2.04519 2.17716 2.02323 2.08230 2.04284 2.18405 2.05613 2.05964 2.16770 2.05582 2.17019 2.03261 2.08025 2.15706 2.04468 2.08142 2.11478 2.06837 2.10001 2.11959 2.11854 2.04444 2.11501 2.03345 2.13471 2.11533 2.03450 2.13334 2.10954 2.08650 2.08714 2.10284 2.09129 2.08896 2.09055 2.10073 2.09189 2.09067 2.10274 2.08969 2.12454 2.08663 2.07202 2.12015 2.12417 2.03887 2.09875 2.08772 2.09668 2.10797 2.09313 2.08207 2.06900 2.10948 2.10470 2.09385 2.10816 2.08118 2.11994 2.07418 2.08907 0.02493 -3.13421 0.00182 3.13638 -3.12203 0.03293 0.23599 -2.93980 -2.91875 0.18865 -3.12854 0.01558 3.08230 -0.03991 -0.02403 3.13695 -3.06149 0.08837 0.04788 -3.08544 -0.01370 -3.13731 3.10997 -0.01364 3.12882 -0.01989 0.00675 3.14122 -0.03812 3.11064 3.09574 -0.03868 -3.11592 0.06464 0.03393 -3.06869 -3.11578 0.02202 0.00922 -3.13617 -3.11839 0.01680 0.01649 -3.13151 0.00492 -3.13911 -3.12942 0.00973 -0.00609 -3.13286 3.09812 -0.02865 0.00249 3.14043 -3.13508 0.00285 0.01203 3.13954 -3.12278 0.00472 -0.00976 3.13547 3.13427 -0.00369 -0.01762 3.13796 3.10917 -0.01844 0.04306 -3.10094 -3.10009 0.03909 -3.13772 0.01297 0.00542 -3.12708 3.13837 0.00006 -0.00474 3.14014 3.14110 -0.00262 -0.00964 3.12982 0.00122 -3.13956 3.13955 -0.00124 -0.00138 3.13844 -3.14079 -0.00097 3.14154 0.00167 -0.00085 -3.14071</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="202">0.00001 0.00001 -0.00001 -0.00001 -0.00006 0.00001 0.00001 0.00001 -0.00004 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00003 -0.00001 0.00003 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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="202">0.00010 0.00012 0.00002 -0.00001 0.00003 -0.00001 0.00001 0.00004 0.00001 -0.00002 -0.00002 -0.00004 0.00001 -0.00004 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00004 -0.00002 -0.00001 -0.00003 0.00000 0.00001 0.00000 -0.00006 -0.00002 -0.00001 0.00000 -0.00005 -0.00001 0.00006 0.00008 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00006 -0.00007 0.00000 0.00001 0.00000 -0.00001 0.00003 -0.00002 -0.00001 0.00002 -0.00002 0.00000 -0.00004 0.00004 0.00000 -0.00004 0.00004 0.00000 -0.00003 0.00003 0.00000 -0.00004 0.00003 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00005 -0.00002 0.00007 0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00003 -0.00004 0.00002 0.00002 -0.00001 -0.00003 0.00004 -0.00014 -0.00005 0.00012 0.00013 0.00019 -0.00017 0.00010 0.00024 0.00045 0.00059 0.00021 0.00002 0.00034 0.00040 0.00019 0.00025 -0.00035 -0.00034 -0.00021 -0.00020 -0.00001 -0.00010 -0.00007 -0.00016 -0.00003 -0.00009 0.00004 -0.00003 0.00006 0.00004 0.00005 0.00003 -0.00003 -0.00010 -0.00002 -0.00009 0.00007 0.00003 0.00016 0.00012 -0.00003 -0.00002 -0.00002 0.00000 0.00009 0.00008 0.00016 0.00014 -0.00001 -0.00003 0.00006 0.00004 -0.00003 -0.00005 0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00003 -0.00010 -0.00008 -0.00008 -0.00006 0.00003 0.00003 0.00005 0.00005 -0.00043 -0.00025 -0.00040 -0.00022 0.00006 0.00013 0.00003 0.00009 -0.00004 -0.00006 0.00000 -0.00003 -0.00003 -0.00003 -0.00010 -0.00009 -0.00002 -0.00004 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00004 0.00003 0.00005 0.00004</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.total" size="202">0.00009 0.00008 -0.00001 -0.00002 -0.00011 0.00000 0.00002 0.00003 -0.00006 -0.00001 -0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00006 -0.00004 -0.00002 -0.00002 -0.00002 0.00004 0.00001 -0.00004 -0.00001 -0.00003 0.00002 -0.00002 0.00009 -0.00007 0.00004 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00002 -0.00001 -0.00002 0.00003 -0.00002 0.00002 0.00001 0.00000 0.00003 -0.00002 0.00003 0.00005 -0.00008 -0.00001 -0.00005 0.00006 -0.00001 0.00004 -0.00003 0.00000 0.00005 -0.00005 -0.00002 -0.00004 0.00006 -0.00002 -0.00002 0.00004 0.00000 -0.00004 0.00004 0.00002 -0.00005 0.00003 0.00002 -0.00004 0.00002 -0.00002 0.00001 0.00001 -0.00008 -0.00003 0.00011 0.00005 -0.00005 -0.00001 -0.00006 0.00000 0.00006 -0.00009 -0.00001 0.00010 0.00001 -0.00005 0.00004 -0.00028 0.00021 0.00011 0.00032 0.00004 -0.00021 -0.00088 -0.00039 -0.00064 -0.00015 0.00020 -0.00013 0.00067 0.00062 0.00017 0.00011 -0.00078 -0.00078 -0.00032 -0.00032 0.00015 -0.00036 0.00020 -0.00031 0.00013 0.00010 0.00007 0.00004 0.00019 -0.00003 0.00019 -0.00003 0.00002 -0.00012 0.00002 -0.00011 -0.00012 -0.00025 0.00035 0.00022 -0.00017 -0.00017 0.00004 0.00003 0.00014 0.00011 0.00017 0.00014 -0.00001 -0.00011 0.00011 0.00001 -0.00014 -0.00014 0.00000 0.00000 -0.00003 -0.00001 -0.00003 0.00000 -0.00011 -0.00011 -0.00007 -0.00008 0.00002 0.00000 0.00012 0.00010 -0.00087 -0.00056 -0.00084 -0.00054 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00004 0.00002 -0.00002 -0.00005 0.00000 -0.00006 -0.00001 -0.00003 -0.00005 0.00001 -0.00001 0.00001 0.00004 -0.00004 -0.00001 0.00006 0.00002 0.00008 0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="202">3.42358 3.41662 2.58999 2.58678 2.59177 2.65108 1.94574 2.49939 2.71611 2.72838 2.76816 2.72354 2.75262 2.72186 2.72041 2.72066 2.63292 2.05882 2.63433 2.07423 2.62656 2.06748 2.62734 2.06765 2.71024 2.07038 2.71044 2.06990 2.07026 2.06964 2.76422 2.69170 2.68944 2.09548 2.65080 2.06551 2.66038 2.07106 2.67501 2.66564 2.06663 2.05329 2.19769 2.05953 2.02589 2.04523 2.17715 2.02324 2.08231 2.04286 2.18406 2.05611 2.05963 2.16768 2.05584 2.17017 2.03263 2.08026 2.15706 2.04470 2.08140 2.11482 2.06841 2.09994 2.11958 2.11849 2.04450 2.11501 2.03349 2.13468 2.11532 2.03455 2.13329 2.10952 2.08646 2.08720 2.10283 2.09127 2.08900 2.09055 2.10069 2.09194 2.09069 2.10268 2.08972 2.12456 2.08659 2.07204 2.12013 2.12417 2.03888 2.09866 2.08769 2.09679 2.10803 2.09309 2.08207 2.06895 2.10948 2.10476 2.09376 2.10814 2.08129 2.11995 2.07412 2.08912 0.02464 -3.13400 0.00193 3.13671 -3.12199 0.03272 0.23511 -2.94019 -2.91939 0.18850 -3.12835 0.01545 3.08297 -0.03929 -0.02386 3.13706 -3.06228 0.08759 0.04756 -3.08576 -0.01356 -3.13767 3.11017 -0.01394 3.12895 -0.01979 0.00682 3.14126 -0.03793 3.11062 3.09593 -0.03871 -3.11590 0.06453 0.03395 -3.06881 -3.11590 0.02177 0.00957 -3.13595 -3.11855 0.01662 0.01653 -3.13148 0.00506 -3.13900 -3.12925 0.00987 -0.00610 -3.13297 3.09823 -0.02864 0.00235 3.14029 -3.13509 0.00285 0.01200 3.13953 -3.12281 0.00472 -0.00987 3.13536 3.13420 -0.00376 -0.01759 3.13796 3.10929 -0.01834 0.04219 -3.10150 -3.10094 0.03855 -3.13771 0.01299 0.00541 -3.12707 3.13837 0.00003 -0.00471 3.14012 3.14105 -0.00263 -0.00970 3.12981 0.00119 -3.13962 3.13956 -0.00125 -0.00137 3.13848 -3.14083 -0.00098 3.14159 0.00170 -0.00077 -3.14067</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">0.000058 0.000009 0.005501 0.001039</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">-5.993698e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="41">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">1 2 3 3 4 4 4 5 6 6 7 7 8 8 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 19 19 20 21 21 22 22 23 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">23 25 9 10 5 6 30 20 7 8 9 11 10 12 13 14 15 26 16 27 17 28 18 29 17 31 18 32 33 34 20 21 22 35 23 36 24 37 25 25 38</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="41">1.8116 1.808 1.3706 1.3689 1.3716 1.4029 1.0296 1.3226 1.4373 1.4438 1.4649 1.4412 1.4566 1.4403 1.4396 1.4397 1.3933 1.0895 1.394 1.0976 1.3899 1.0941 1.3903 1.0942 1.4342 1.0956 1.4343 1.0953 1.0955 1.0952 1.4628 1.4244 1.4232 1.1089 1.4028 1.093 1.4078 1.096 1.4156 1.4106 1.0936</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="65">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="65">9 5 5 6 4 4 4 7 6 6 9 6 6 10 3 3 7 3 3 8 7 7 15 8 8 16 9 9 17 10 10 18 11 11 17 12 12 18 13 13 15 14 14 16 20 20 21 5 5 19 19 19 23 19 19 24 1 1 21 22 22 25 2 2 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="65">3 4 4 4 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 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="65">10 6 30 30 20 7 8 8 9 11 11 10 12 12 7 13 13 8 14 14 15 26 26 16 27 27 17 28 28 18 29 29 17 31 31 18 32 32 15 33 33 16 34 34 21 22 22 19 35 35 23 36 36 24 37 37 21 25 25 25 38 38 23 24 24</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="65">117.644 125.9196 117.9977 116.0786 117.1807 124.742 115.9227 119.3069 117.0463 125.137 117.8078 118.009 124.1998 117.7896 124.3429 116.46 119.1896 123.5907 117.1513 119.2568 121.1682 118.5086 120.3219 121.4435 121.3832 117.1376 121.1812 116.5083 122.3101 121.1992 116.5683 122.2314 120.8679 119.5475 119.5844 120.4841 119.8219 119.6886 119.7798 120.3632 119.8567 119.7865 120.478 119.7306 121.7271 119.555 118.7178 121.4757 121.7057 116.8185 120.2494 119.6176 120.1309 120.7781 119.9276 119.294 118.5452 120.8643 120.5903 119.9686 120.7885 119.2429 121.4634 118.8415 119.6951</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="65">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="95">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="95">10 10 9 9 6 30 5 5 30 30 4 4 4 4 8 8 4 4 7 7 6 6 11 11 6 6 9 9 6 6 12 12 6 6 10 10 3 3 7 7 3 3 8 8 7 7 26 26 8 8 27 27 9 9 28 28 10 10 29 29 11 11 31 31 12 12 32 32 21 21 22 22 20 20 22 22 20 20 21 21 19 19 36 36 19 19 37 37 1 1 21 21 22 22 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="95">3 3 3 3 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 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 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="95">9 9 10 10 5 5 6 6 6 6 20 20 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="95">7 13 8 14 20 20 7 8 7 8 19 35 9 11 9 11 10 12 10 12 3 13 3 13 15 26 15 26 3 14 3 14 16 27 16 27 17 28 17 28 18 29 18 29 17 31 17 31 18 32 18 32 15 33 15 33 16 34 16 34 13 33 13 33 14 34 14 34 5 35 5 35 23 36 23 36 24 37 24 37 1 25 1 25 25 38 25 38 2 24 2 24 2 23 2</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="95">1.4282 -179.5769 0.1044 179.7015 -178.8791 1.8869 13.5211 -168.4381 -167.2319 10.8089 -179.2522 0.8927 176.6026 -2.2867 -1.3767 179.734 -175.4106 5.0634 2.7433 -176.7828 -0.7852 -179.7545 178.1879 -0.7814 179.2683 -1.1398 0.3866 179.9786 -2.1841 178.2268 177.3728 -2.2163 -178.5292 3.7039 1.9438 -175.8231 -178.5212 1.2615 0.5282 -179.6891 -178.6704 0.9625 0.945 -179.4222 0.2821 -179.8577 -179.3025 0.5577 -0.3488 -179.4994 177.5091 -1.6415 0.1428 179.9334 -179.6271 0.1635 0.6895 179.8825 -178.9223 0.2707 -0.5594 179.649 179.5804 -0.2112 -1.0093 179.7916 178.1425 -1.0566 2.4672 -177.671 -177.6223 2.2396 -179.7782 0.7431 0.3105 -179.1682 179.8152 0.0037 -0.2715 179.917 179.9716 -0.1504 -0.5523 179.3256 0.0702 -179.8837 179.8829 -0.071 -0.0789 179.8194 -179.954 -0.0557 179.9968 0.0958 -0.0486</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="95">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-4.378884"
                                 y3="-2.60577"
                                 z3="2.104191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-7.019456"
                                 y3="-2.071557"
                                 z3="0.547702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="4.100639"
                                 y3="0.000626"
                                 z3="0.657099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.333807"
                                 y3="0.787927"
                                 z3="-1.194023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.812461"
                                 y3="0.212718"
                                 z3="-0.734746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.565452"
                                 y3="0.479238"
                                 z3="-0.532402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.885249"
                                 y3="-0.815399"
                                 z3="-0.054359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.524737"
                                 y3="1.527905"
                                 z3="-0.44249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.178409"
                                 y3="-0.995848"
                                 z3="0.559858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.794607"
                                 y3="1.227801"
                                 z3="0.158898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.032346"
                                 y3="-1.973319"
                                 z3="-0.154023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.304247"
                                 y3="2.875225"
                                 z3="-0.903843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.543211"
                                 y3="-2.288008"
                                 z3="1.100704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.801659"
                                 y3="2.26573"
                                 z3="0.260935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.412652"
                                 y3="-3.180507"
                                 z3="0.355159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.269446"
                                 y3="3.831357"
                                 z3="-0.788979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.683497"
                                 y3="-3.338791"
                                 z3="1.00438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.542983"
                                 y3="3.519544"
                                 z3="-0.199168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.194563"
                                 y3="-0.046308"
                                 z3="-0.725581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.968885"
                                 y3="0.641963"
                                 z3="-1.172985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.190502"
                                 y3="-0.918767"
                                 z3="0.376257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.393796"
                                 y3="0.191708"
                                 z3="-1.4253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.379232"
                                 y3="-1.540678"
                                 z3="0.761431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-5.577971"
                                 y3="-0.434158"
                                 z3="-1.034539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-5.568423"
                                 y3="-1.301786"
                                 z3="0.062242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.068014"
                                 y3="-1.876906"
                                 z3="-0.658197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.340938"
                                 y3="3.12423"
                                 z3="-1.350971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.52197"
                                 y3="-2.373192"
                                 z3="1.576419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.755839"
                                 y3="1.992711"
                                 z3="0.716979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.297471"
                                 y3="1.706896"
                                 z3="-1.667637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.762851"
                                 y3="-4.050813"
                                 z3="0.276751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.100314"
                                 y3="4.848941"
                                 z3="-1.137565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.94019"
                                 y3="-4.318264"
                                 z3="1.408499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.288001"
                                 y3="4.31244"
                                 z3="-0.13086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.126548"
                                 y3="1.480896"
                                 z3="-1.865436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.263887"
                                 y3="-1.110622"
                                 z3="0.927068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.403561"
                                 y3="0.865037"
                                 z3="-2.282267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-6.506662"
                                 y3="-0.251399"
                                 z3="-1.577804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a2 a25" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a30" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a36" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a37" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a38" order="S"/>
                        </bondArray>
                        <formula concise="C20H13Cl2N3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">353.14009999999973</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H13Cl2N3/c21-16-10-9-13(11-17(16)22)12-23-25-20-14-5-1-3-7-18(14)24-19-8-4-2-6-15(19)20/h1-12,25H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,17,18,11,12,13,14,22,24,21,20,19,7,8,25,23,9,10,6,2,1,5,3,4/E:(1,2)(3,4)(5,6)(7,8)(14,15)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,24.2/rA:38ClClN2NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s4;s6;s6;s3s7;s3s8;s7;s8;s9;s10;s11;s12;s13s15;s14s16;;s5s19;s19;s19;s1s21;s22;s2s23s24;s11;s12;s13;s14;s4;s15;s16;s17;s18;s20;s21;s22;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="741">0.000000 3.111376 0.000000 8.988308 11.312048 0.000000 6.678686 8.079649 4.270307 0.000000 5.359367 6.737164 5.110848 1.362252 0.000000 7.197501 9.020744 2.840978 1.431775 2.401343 0.000000 6.863245 9.013001 2.465770 2.505287 2.966073 1.416644 0.000000 8.439955 10.248328 2.454617 2.431572 3.598892 1.424084 2.459810 0.000000 7.879688 10.254450 1.361222 3.788101 4.366197 2.443469 1.442944 2.793084 0.000000 9.235063 11.312864 1.359345 3.741794 4.801465 2.450995 2.804602 1.436767 2.342026 0.000000 5.897536 8.082919 3.737486 3.032167 2.918786 2.538190 1.441581 3.816938 2.463871 4.239714 0.000000 9.151711 10.654064 3.731874 2.885074 4.102610 2.534668 3.810235 1.441088 4.229868 2.462640 5.068367 0.000000 7.991717 10.579348 2.396947 5.002741 5.347372 3.773091 2.500317 4.240275 1.447506 3.648440 2.824502 5.675581 0.000000 10.555163 12.594961 2.403970 4.925699 6.060081 3.780737 4.254200 2.494708 3.655432 1.449780 5.687657 2.822279 4.798482 0.000000 6.077115 8.506897 4.175650 4.394581 4.201547 3.768932 2.446383 4.903277 2.816476 5.014520 1.364259 6.249153 2.427277 6.415274 0.000000 10.406920 11.937027 4.178100 4.247882 5.455223 3.769102 4.903877 2.445514 5.012939 2.820065 6.253163 1.363448 6.410341 2.429235 7.343226 0.000000 7.184993 9.796006 3.644256 5.232955 5.278210 4.264864 2.850550 5.079702 2.435553 4.775266 2.435716 6.511462 1.361077 6.037382 1.435823 7.414209 0.000000 11.064567 12.865000 3.648513 5.115528 6.316860 4.268512 5.086870 2.845900 4.777755 2.437286 6.519061 2.433856 6.034639 1.360389 7.415992 1.437707 7.207147 0.000000 3.995131 4.511396 7.425226 3.655787 2.396161 4.792834 5.181364 5.938744 6.570293 7.159201 4.680471 6.229289 7.331994 8.382022 5.676058 7.538151 6.955918 8.535926 0.000000 5.205358 5.986002 6.371785 2.307409 1.309054 3.595603 4.269611 4.638012 5.672725 5.944322 4.109181 4.829032 6.643613 7.108658 5.327410 6.144901 6.498614 7.185626 1.475186 0.000000 2.691466 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3748303 0.0818098 0.0701866</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="198">-0.10427 -0.08390 -0.05773 -0.05189 -0.03676 -0.01896 -0.01011 -0.00467 0.01599 0.02548 0.05228 0.08173 0.09229 0.09366 0.09869 0.10433 0.10804 0.12076 0.12327 0.13065 0.13195 0.13934 0.14248 0.15127 0.15703 0.16464 0.16683 0.17682 0.18426 0.19318 0.19833 0.20069 0.21213 0.21570 0.22169 0.22994 0.23049 0.23842 0.24346 0.24642 0.25248 0.25699 0.27030 0.27457 0.27635 0.28148 0.28266 0.29336 0.30674 0.31491 0.31638 0.31842 0.32215 0.32546 0.33187 0.33912 0.34201 0.34579 0.34807 0.35230 0.35237 0.36085 0.36167 0.36389 0.36929 0.37372 0.37567 0.38145 0.38275 0.38411 0.38610 0.39033 0.39810 0.40265 0.40836 0.40973 0.41328 0.42101 0.42325 0.42731 0.43124 0.43628 0.44933 0.45521 0.45731 0.46577 0.48495 0.49498 0.49891 0.50103 0.50270 0.51513 0.51968 0.53351 0.54172 0.55103 0.55497 0.56470 0.59542 0.60449 0.61174 0.61467 0.62188 0.62972 0.63363 0.63481 0.64169 0.65615 0.65857 0.66279 0.66859 0.68881 0.70198 0.71380 0.71480 0.71896 0.72644 0.73342 0.74067 0.76904 0.78390 0.80224 0.81207 0.82761 0.84575 0.86596 0.87894 0.89527 0.91111 0.93453 0.93821 0.94164 0.95676 0.96528 0.97242 0.97806 0.98463 0.98760 1.00529 1.00946 1.01963 1.03689 1.05735 1.08395 1.10869 1.11984 1.13533 1.13718 1.14518 1.16404 1.17901 1.20498 1.21530 1.22058 1.25355 1.25502 1.30004 1.31265 1.35874 1.41121 1.42199 1.46928 1.50486 1.51534 1.54068 5.84361 5.85167 5.88096 5.88374 5.91185 5.94713 8.77404 8.95903 22.24580 22.25483 22.44427 22.49468 22.50381 22.54804 22.55346 22.56520 22.58981 22.60959 22.63869 22.64734 22.68130 22.68980 22.69764 22.70036 22.76672 22.78081 22.78744 22.80132 31.44244 31.52168 31.58797 217.68229 217.88770</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
                            size="292">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|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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                             dataType="xsd:double"
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                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.1109 10.5873 -8.3166</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-11.9242 13.5980 -1.6737 -4.1109 10.5873 -8.3166</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">245.7735 177.2616 -32.4257 141.1608 125.1724 -53.1247 56.0640 61.2504 -15.8909 -8.9233</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-14462.2874 -3634.2528 -1025.5277 -1772.1300 512.0723 -1652.8598 437.3487 182.6186 552.5257 -2935.2012 -2561.7578 -833.7192 158.6530 87.0748 -635.4287</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-4.681104"
                                 y3="-3.403339"
                                 z3="1.229391">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-7.397937"
                                 y3="-2.160194"
                                 z3="-0.144877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="4.322335"
                                 y3="-0.022808"
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                        <bondArray>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a2 a25" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a30" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
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                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
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                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
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                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
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                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a38" order="S"/>
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                        <formula concise="C20H13Cl2N3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">353.14009999999973</scalar>
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                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H13Cl2N3/c21-16-10-9-13(11-17(16)22)12-23-25-20-14-5-1-3-7-18(14)24-19-8-4-2-6-15(19)20/h1-12,25H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,17,18,11,12,13,14,22,24,21,20,19,7,8,25,23,9,10,6,2,1,5,3,4/E:(1,2)(3,4)(5,6)(7,8)(14,15)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,24.2/rA:38ClClN2NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s4;s6;s6;s3s7;s3s8;s7;s8;s9;s10;s11;s12;s13s15;s14s16;;s5s19;s19;s19;s1s21;s22;s2s23s24;s11;s12;s13;s14;s4;s15;s16;s17;s18;s20;s21;s22;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
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                  </module>
                  <module cmlx:templateRef="l202.distmat">
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7.023691 5.021483 4.576501 0.000000 7.480730 8.584055 4.783247 1.029632 2.065720 2.073215 3.396239 2.523077 4.537850 3.964330 4.076576 2.429455 5.842599 4.907097 5.460660 3.767664 6.224500 4.839807 3.935800 2.473803 4.817249 4.822042 6.182874 6.193982 6.776395 3.772117 1.848769 6.697139 5.937651 0.000000 5.515438 8.471473 5.310161 5.131041 4.656735 4.705791 3.458275 5.939524 3.943168 6.129544 2.155723 7.238994 3.430203 7.529674 1.095606 8.411759 2.192895 8.543631 5.900774 5.709023 5.066130 7.256505 5.849732 7.823828 7.213034 2.483653 7.478854 4.358709 7.874290 6.145364 0.000000 11.589978 12.642827 5.309857 4.913586 6.202356 4.704368 5.940013 3.461977 6.120876 3.943835 7.244909 2.159134 7.519183 3.431056 8.408854 1.095349 8.536059 2.193916 8.051360 6.617981 8.975713 8.722111 10.330014 10.117409 10.853325 7.436824 2.439725 7.858759 4.359044 4.242763 9.375219 0.000000 7.973838 10.978363 4.549936 6.356328 6.369813 5.405603 3.970454 6.188683 3.459716 5.769916 3.444623 7.624560 2.161355 6.946212 2.195793 8.503279 1.095537 8.207535 8.099487 7.606441 7.431838 9.498300 8.318345 10.206932 9.681239 4.344914 8.191335 2.528553 6.935992 7.309846 2.520496 9.573093 0.000000 12.844376 14.365376 4.558521 6.189997 7.548035 5.410580 6.204984 3.968134 5.774857 3.460776 7.643087 3.440927 6.947250 2.162669 8.510528 2.194252 8.210366 1.095204 9.739260 8.293711 10.430580 10.629995 11.828042 12.009985 12.562960 8.165907 4.318617 6.931245 2.529456 5.847942 9.582180 2.520012 9.108318 0.000000 6.256484 6.664555 6.830005 2.547045 2.126148 3.948859 4.934409 4.733721 6.309038 6.159550 5.016528 4.578608 7.423124 7.150457 6.344772 5.834000 7.446432 7.024037 2.198393 1.108891 3.492617 2.676967 4.649033 4.082313 4.892020 4.243110 3.734290 8.405064 8.177248 2.245277 6.697460 6.079471 8.458240 7.988967 0.000000 2.890284 4.986854 7.000687 3.917368 2.597924 4.653741 4.515159 6.044260 5.874098 7.054212 3.532017 6.727355 6.317994 8.421560 4.259473 8.115170 5.659053 8.883770 2.182282 2.749566 1.093035 3.441883 2.168356 3.921267 3.438158 2.491910 6.348789 7.404556 9.196867 4.652933 4.030710 8.742363 6.374932 9.969965 3.843187 0.000000 5.722534 4.944448 9.152520 4.871362 4.029582 6.261285 7.048726 7.147073 8.489087 8.562147 6.779682 6.963733 9.452153 9.573150 7.948353 8.164877 9.227879 9.409817 2.187009 2.710775 3.446917 1.095956 3.911033 2.166294 3.429037 5.799886 6.046676 10.493162 10.598545 4.668176 8.013358 8.281031 10.140283 10.343636 2.423099 4.353518 0.000000 4.980004 2.886457 11.124112 6.971096 5.853455 8.287635 8.805320 9.350565 10.269743 10.710878 8.196714 9.328478 11.017102 11.831147 9.126667 10.579780 10.522043 11.780976 3.455866 4.672542 3.921825 2.180378 3.430949 1.093627 2.166348 7.119513 8.455215 12.101407 12.817156 6.975651 8.901798 10.739810 11.288031 12.748207 4.773658 5.014798 2.503882 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3820024 0.0765435 0.0641849</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= 271 271 271 271 271 MxSgAt= 38 MxSgA2= 38.</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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= 17020 NPrTT= 86467 LenC2= 13379 LenP2D= 41409.</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= 292 RedAO= T EigKep= 4.44D-04 NBF= 292</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292</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= 271 271 271 271 271 MxSgAt= 38 MxSgA2= 38.</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">-1852.47653577809</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1852.47657324083</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000037462739</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1852.64971890976</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.173145668931</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1852.24415442139</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.405564488369</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1852.81410628330</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.569951861911</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1852.83318689336</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.019080610058</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1852.84393282823</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010745934869</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1852.84484340278</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000910574552</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1852.84493220228</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000088799493</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1852.84493711949</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004917217</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1852.84508320535</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000146085861</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1852.84509627155</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013066191</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1852.84509090126</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000005370284</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1852.84509668529</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005784030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1852.84509695910</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000273809</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1852.84509696289</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003789</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1852.84509696348</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000595</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1852.84509696343</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000053</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1852.84509696349</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000057</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">-1852.84509696</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.846705525038e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.671438393968e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.813427632059e+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">IVT=      277922 IEndB=      277922 NGot=   402653184 MDV=   402477459</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402477459 LenY=   402391754</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">Fock matrices will be formed incrementally for  20 cycles.</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">-3.98766158e-01 1.34091685e+00 -1.29611949e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="38">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="38">17 17 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003650948 -0.029376501 0.038421399</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.043217595 -0.020036264 0.010957251</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012151954 -0.002040145 0.005604324</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019665495 0.004075816 0.014498475</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003990782 -0.003373256 -0.003772791</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012448585 0.009845729 -0.016087911</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007865659 -0.010349736 0.000410046</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000945110 0.007246602 -0.003213138</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007973574 -0.002476253 0.006026996</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011277574 0.001245183 0.004016531</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012279557 0.017995577 -0.012238252</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016524283 -0.018912220 -0.001755449</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012256774 0.020968821 -0.000523959</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000010433 -0.025357421 0.007275551</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008066604 -0.017943958 0.007688875</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016062035 0.015317107 0.001663414</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014014328 -0.018920040 -0.000074583</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004127364 0.022870585 -0.008307225</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012765958 0.011811116 -0.006837949</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014792577 -0.008246112 0.005365421</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004971828 -0.003767715 0.004238001</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002173042 0.004743577 -0.003811031</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007732551 0.018771321 -0.022016948</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004142218 0.003121799 -0.005556300</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019245605 0.014256336 -0.011631675</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000435221 0.001002880 0.001764178</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002369000 0.006145282 -0.001315295</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001654121 0.001303063 0.000098321</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000439593 -0.001441907 0.000724553</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001979483 -0.005453824 -0.001437276</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003740287 -0.002507269 -0.001532700</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002445000 0.003690465 -0.001884005</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002217799 -0.002964431 0.001823773</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003251632 0.001932323 0.000795447</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005102800 0.003391542 -0.005112928</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000427777 0.001210489 -0.001024303</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000500924 0.002704378 -0.003069065</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001950773 -0.000482940 -0.000169773</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.043217595</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011045607</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">-1852.86458436992</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1852.86462278721</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000038417286</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1852.86462280813</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000020919</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1852.86462287681</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000068683</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1852.86462301517</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000138362</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1852.86462302781</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012637</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1852.86462302811</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000299</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1852.86462302834</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000232</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1852.86462302844</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000099</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">-1852.86462303</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.845654777081e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.590600439971e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.773465656761e+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">IVT=      277922 IEndB=      277922 NGot=   402653184 MDV=   402477459</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402477459 LenY=   402391754</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">Fock matrices will be formed incrementally for  20 cycles.</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="292">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292</array>
                     <array dataType="xsd:string" dictRef="x:label" size="292">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="292">-100.719972 -100.717466 -14.089555 -14.066727 -13.989589 -9.990656 -9.989895 -9.981541 -9.963157 -9.950994 -9.946971 -9.944667 -9.941827 -9.938389 -9.937769 -9.935877 -9.931251 -9.927194 -9.921688 -9.917891 -9.911601 -9.911324 -9.909824 -9.906063 -9.904490 -9.198881 -9.196388 -7.024974 -7.022534 -7.010909 -7.010190 -7.008354 -7.007710 -0.971031 -0.868329 -0.845010 -0.822985 -0.789509 -0.784915 -0.780470 -0.761804 -0.725128 -0.698448 -0.694628 -0.690271 -0.684545 -0.659398 -0.621725 -0.603568 -0.586332 -0.577083 -0.559134 -0.551221 -0.540793 -0.515880 -0.507421 -0.487476 -0.480109 -0.474240 -0.442292 -0.433250 -0.431057 -0.424741 -0.421116 -0.414282 -0.410277 -0.406617 -0.402125 -0.392379 -0.384673 -0.380649 -0.378202 -0.370357 -0.358171 -0.345164 -0.344938 -0.332152 -0.325591 -0.324603 -0.314622 -0.310498 -0.309134 -0.294446 -0.291385 -0.286897 -0.272331 -0.258039 -0.255122 -0.241835 -0.238164 -0.231585 -0.218668 -0.204448 -0.180719 -0.114463 -0.087804 -0.066863 -0.054491 -0.052264 -0.039947 -0.023585 -0.006517 0.005205 0.011396 0.023955 0.070965 0.076053 0.085216 0.088162 0.095412 0.101805 0.110967 0.119761 0.124801 0.131359 0.137943 0.140542 0.144883 0.152232 0.159423 0.164325 0.175060 0.184988 0.189008 0.196880 0.201120 0.206153 0.216383 0.219058 0.224982 0.227363 0.230384 0.238282 0.246545 0.249838 0.252428 0.262733 0.266519 0.274574 0.279481 0.285653 0.293998 0.302143 0.307579 0.308788 0.310453 0.317461 0.322696 0.325710 0.330572 0.335337 0.337781 0.345384 0.349950 0.350595 0.358915 0.360686 0.363412 0.365351 0.367582 0.369701 0.372786 0.376466 0.379129 0.380480 0.386986 0.388320 0.391224 0.397037 0.400544 0.403559 0.410028 0.417164 0.420595 0.425550 0.428220 0.437726 0.448378 0.459011 0.464610 0.479760 0.483564 0.485647 0.495049 0.497208 0.503128 0.511056 0.515786 0.537193 0.550584 0.554812 0.559477 0.587946 0.591856 0.595011 0.600343 0.604548 0.613981 0.616378 0.624001 0.631040 0.637960 0.652495 0.656556 0.658077 0.678975 0.685783 0.691464 0.708587 0.710251 0.713843 0.720509 0.738364 0.763679 0.792720 0.795917 0.810500 0.826490 0.852722 0.858874 0.880199 0.900605 0.904024 0.920813 0.932146 0.938250 0.944459 0.955292 0.963855 0.976703 0.980655 0.996961 1.011645 1.012736 1.032911 1.056025 1.068956 1.098533 1.113843 1.119530 1.134297 1.142788 1.161541 1.176890 1.189677 1.198445 1.212277 1.219447 1.249731 1.261063 1.292755 1.315780 1.393290 1.414442 1.439289 1.460097 1.487991 1.521603 1.560074 5.843674 5.845525 5.879969 5.884947 5.908555 5.945015 8.736246 8.896172 22.237484 22.251030 22.443981 22.478887 22.506888 22.535276 22.557289 22.570198 22.581755 22.602302 22.627773 22.637881 22.671211 22.674464 22.685895 22.695844 22.748243 22.756341 22.770823 22.784730 31.434774 31.531265 31.585047 217.631975 217.809166</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="292">137.016867 137.016857 22.045003 22.046154 22.045099 15.955841 15.955879 15.954981 15.953681 15.954844 15.953395 15.953631 15.954721 15.954774 15.953483 15.953005 15.953511 15.954599 15.955623 15.955631 15.955509 15.954012 15.955202 15.953570 15.953937 21.398259 21.398245 20.478790 20.478719 20.497722 20.498196 20.497772 20.498157 2.024634 1.771486 1.896757 1.944758 2.732530 1.651091 1.916240 1.657741 1.799235 1.879120 1.694692 1.982333 1.715035 1.718231 1.829066 1.564936 1.536897 1.571095 1.508695 1.744722 1.563198 1.429158 1.513001 1.361982 1.307204 1.388718 1.650831 1.604127 1.547176 1.305537 1.447861 1.322919 1.335059 1.539638 1.650900 1.274249 1.077972 1.521374 1.242908 1.180698 1.867752 1.446332 1.498579 0.969301 1.384631 1.394256 1.395825 1.567793 1.949642 1.439714 2.281603 1.178908 2.532031 1.856595 1.581630 1.716992 1.186683 1.203751 1.548976 1.910154 1.506765 1.581534 1.642954 1.520916 1.492930 2.637911 1.460409 1.709729 1.678408 2.853432 1.656858 1.476355 1.966817 1.716715 1.348171 1.704686 1.224399 1.411907 1.692984 1.250199 1.200655 1.560915 1.296304 1.734771 1.612018 1.245797 1.420954 1.246475 1.528851 1.411658 1.386049 1.147984 1.257305 1.638028 1.104143 1.365984 1.491645 1.494255 1.939276 1.374127 1.538498 1.180254 1.310470 1.276117 1.489553 1.350869 1.394407 1.850792 1.668035 1.446778 1.545344 1.607807 1.801512 1.810994 1.655746 1.702196 1.817930 1.910338 1.524464 2.105637 1.596765 1.887691 1.628339 1.570085 1.515464 1.783290 1.813797 1.818049 1.768311 2.156521 1.832962 1.623968 1.611401 2.067672 2.010268 1.983227 2.016075 1.963561 1.747208 1.612963 2.318838 2.162180 2.047106 2.485802 2.251824 1.628933 1.566674 2.157076 1.973973 2.018190 2.052017 1.847817 2.541978 2.774793 2.603192 2.266049 1.726997 1.951326 2.605949 2.404181 2.165437 2.359817 2.216962 2.337614 2.926362 2.962279 2.705721 2.507331 2.552969 2.888599 2.497282 3.073498 2.693411 2.575626 2.550762 3.100350 2.795922 2.835381 2.440504 2.613000 2.113160 2.386839 2.396314 2.268144 3.051619 2.528193 2.695820 2.736343 2.775479 2.755625 2.872561 2.873631 2.899307 3.018077 2.952391 2.898589 2.909645 2.793125 2.695515 2.882265 2.836173 3.031665 2.857611 2.735494 2.786595 3.132010 2.849561 3.005541 2.929789 2.665706 2.897390 2.977710 2.951879 3.023809 3.267650 2.837829 2.716559 2.857736 2.795631 3.119720 3.664750 2.968431 2.990332 3.012849 4.144999 3.863570 16.524917 16.519494 16.515145 16.577018 16.579755 16.512019 34.832989 34.909745 57.410036 57.414320 57.406859 57.411369 57.411104 57.406730 57.398901 57.399809 57.403367 57.414109 57.407268 57.389665 57.398171 57.399323 57.403399 57.400312 57.395769 57.383147 57.382842 57.379398 80.094388 80.043668 80.067024 561.853067 562.046383</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.845654777081D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT6338.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-15T06:26:21.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="38">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="38">Cl Cl N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="38">0.036503 0.042433 -0.031822 -0.435821 0.009196 0.330863 0.238211 0.233482 -0.116084 -0.120315 -0.305971 -0.322638 -0.316923 -0.308018 -0.279708 -0.290390 -0.224303 -0.224975 0.497593 -0.417665 -0.338515 -0.403054 -0.120305 -0.201368 -0.143526 0.268597 0.179438 0.268799 0.270479 0.277183 0.234745 0.233069 0.235068 0.236804 0.220651 0.293710 0.236222 0.258355</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="89">-9.99066 -9.98990 -9.98154 -9.96316 -9.95099 -9.94697 -9.94467 -9.94183 -9.93839 -9.93777 -9.93588 -9.93125 -9.92719 -9.92169 -9.91789 -9.91160 -9.91132 -9.90982 -9.90606 -9.90449 -9.19888 -9.19639 -7.02497 -7.02253 -7.01091 -7.01019 -7.00835 -7.00771 -0.97103 -0.86833 -0.84501 -0.82298 -0.78951 -0.78491 -0.78047 -0.76180 -0.72513 -0.69845 -0.69463 -0.69027 -0.68454 -0.65940 -0.62172 -0.60357 -0.58633 -0.57708 -0.55913 -0.55122 -0.54079 -0.51588 -0.50742 -0.48748 -0.48011 -0.47424 -0.44229 -0.43325 -0.43106 -0.42474 -0.42112 -0.41428 -0.41028 -0.40662 -0.40212 -0.39238 -0.38467 -0.38065 -0.37820 -0.37036 -0.35817 -0.34516 -0.34494 -0.33215 -0.32559 -0.32460 -0.31462 -0.31050 -0.30913 -0.29445 -0.29138 -0.28690 -0.27233 -0.25804 -0.25512 -0.24184 -0.23816 -0.23159 -0.21867 -0.20445 -0.18072</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="198">-0.11446 -0.08780 -0.06686 -0.05449 -0.05226 -0.03995 -0.02359 -0.00652 0.00521 0.01140 0.02396 0.07096 0.07605 0.08522 0.08816 0.09541 0.10181 0.11097 0.11976 0.12480 0.13136 0.13794 0.14054 0.14488 0.15223 0.15942 0.16432 0.17506 0.18499 0.18901 0.19688 0.20112 0.20615 0.21638 0.21906 0.22498 0.22736 0.23038 0.23828 0.24655 0.24984 0.25243 0.26273 0.26652 0.27457 0.27948 0.28565 0.29400 0.30214 0.30758 0.30879 0.31045 0.31746 0.32270 0.32571 0.33057 0.33534 0.33778 0.34538 0.34995 0.35059 0.35892 0.36069 0.36341 0.36535 0.36758 0.36970 0.37279 0.37647 0.37913 0.38048 0.38699 0.38832 0.39122 0.39704 0.40054 0.40356 0.41003 0.41716 0.42059 0.42555 0.42822 0.43773 0.44838 0.45901 0.46461 0.47976 0.48356 0.48565 0.49505 0.49721 0.50313 0.51106 0.51579 0.53719 0.55058 0.55481 0.55948 0.58795 0.59186 0.59501 0.60034 0.60455 0.61398 0.61638 0.62400 0.63104 0.63796 0.65249 0.65656 0.65808 0.67898 0.68578 0.69146 0.70859 0.71025 0.71384 0.72051 0.73836 0.76368 0.79272 0.79592 0.81050 0.82649 0.85272 0.85887 0.88020 0.90060 0.90402 0.92081 0.93215 0.93825 0.94446 0.95529 0.96386 0.97670 0.98065 0.99696 1.01164 1.01274 1.03291 1.05602 1.06896 1.09853 1.11384 1.11953 1.13430 1.14279 1.16154 1.17689 1.18968 1.19844 1.21228 1.21945 1.24973 1.26106 1.29275 1.31578 1.39329 1.41444 1.43929 1.46010 1.48799 1.52160 1.56007 5.84367 5.84552 5.87997 5.88495 5.90856 5.94501 8.73625 8.89617 22.23748 22.25103 22.44398 22.47889 22.50689 22.53528 22.55729 22.57020 22.58175 22.60230 22.62777 22.63788 22.67121 22.67446 22.68589 22.69584 22.74824 22.75634 22.77082 22.78473 31.43477 31.53126 31.58505 217.63198 217.80917</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="292">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="292">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="292">-100.71997 -100.71747 -14.08956 -14.06673 -13.98959 -9.99066 -9.98990 -9.98154 -9.96316 -9.95099 -9.94697 -9.94467 -9.94183 -9.93839 -9.93777 -9.93588 -9.93125 -9.92719 -9.92169 -9.91789 -9.91160 -9.91132 -9.90982 -9.90606 -9.90449 -9.19888 -9.19639 -7.02497 -7.02253 -7.01091 -7.01019 -7.00835 -7.00771 -0.97103 -0.86833 -0.84501 -0.82298 -0.78951 -0.78491 -0.78047 -0.76180 -0.72513 -0.69845 -0.69463 -0.69027 -0.68454 -0.65940 -0.62172 -0.60357 -0.58633 -0.57708 -0.55913 -0.55122 -0.54079 -0.51588 -0.50742 -0.48748 -0.48011 -0.47424 -0.44229 -0.43325 -0.43106 -0.42474 -0.42112 -0.41428 -0.41028 -0.40662 -0.40212 -0.39238 -0.38467 -0.38065 -0.37820 -0.37036 -0.35817 -0.34516 -0.34494 -0.33215 -0.32559 -0.32460 -0.31462 -0.31050 -0.30913 -0.29445 -0.29138 -0.28690 -0.27233 -0.25804 -0.25512 -0.24184 -0.23816 -0.23159 -0.21867 -0.20445 -0.18072 -0.11446 -0.08780 -0.06686 -0.05449 -0.05226 -0.03995 -0.02359 -0.00652 0.00521 0.01140 0.02396 0.07096 0.07605 0.08522 0.08816 0.09541 0.10181 0.11097 0.11976 0.12480 0.13136 0.13794 0.14054 0.14488 0.15223 0.15942 0.16432 0.17506 0.18499 0.18901 0.19688 0.20112 0.20615 0.21638 0.21906 0.22498 0.22736 0.23038 0.23828 0.24655 0.24984 0.25243 0.26273 0.26652 0.27457 0.27948 0.28565 0.29400 0.30214 0.30758 0.30879 0.31045 0.31746 0.32270 0.32571 0.33057 0.33534 0.33778 0.34538 0.34995 0.35059 0.35892 0.36069 0.36341 0.36535 0.36758 0.36970 0.37279 0.37647 0.37913 0.38048 0.38699 0.38832 0.39122 0.39704 0.40054 0.40356 0.41003 0.41716 0.42059 0.42555 0.42822 0.43773 0.44838 0.45901 0.46461 0.47976 0.48356 0.48565 0.49505 0.49721 0.50313 0.51106 0.51579 0.53719 0.55058 0.55481 0.55948 0.58795 0.59186 0.59501 0.60034 0.60455 0.61398 0.61638 0.62400 0.63104 0.63796 0.65249 0.65656 0.65808 0.67898 0.68578 0.69146 0.70859 0.71025 0.71384 0.72051 0.73836 0.76368 0.79272 0.79592 0.81050 0.82649 0.85272 0.85887 0.88020 0.90060 0.90402 0.92081 0.93215 0.93825 0.94446 0.95529 0.96386 0.97670 0.98065 0.99696 1.01164 1.01274 1.03291 1.05602 1.06896 1.09853 1.11384 1.11953 1.13430 1.14279 1.16154 1.17689 1.18968 1.19844 1.21228 1.21945 1.24973 1.26106 1.29275 1.31578 1.39329 1.41444 1.43929 1.46010 1.48799 1.52160 1.56007 5.84367 5.84552 5.87997 5.88495 5.90856 5.94501 8.73625 8.89617 22.23748 22.25103 22.44398 22.47889 22.50689 22.53528 22.55729 22.57020 22.58175 22.60230 22.62777 22.63788 22.67121 22.67446 22.68589 22.69584 22.74824 22.75634 22.77082 22.78473 31.43477 31.53126 31.58505 217.63198 217.80917</array>
                        <matrix cols="292"
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="38">Cl Cl N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="38">-0.011036 -0.000500 -0.048496 -0.439554 0.018200 0.316113 0.234167 0.237750 -0.095904 -0.092434 -0.313941 -0.338853 -0.317718 -0.308491 -0.280020 -0.284065 -0.231651 -0.235193 0.508604 -0.408953 -0.334956 -0.396767 -0.072750 -0.199956 -0.103572 0.282716 0.185205 0.267039 0.268846 0.283647 0.229869 0.229289 0.232518 0.234672 0.209447 0.282229 0.233753 0.260744</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">-4.11606357e-01 1.65755036e+00 -1.02006125e+00</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">-1.0462 4.2131 -2.5927</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.0564</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-171.1237 -143.1751 -159.9463</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-10.0377 7.6008 -10.0734</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-13.0420 14.9066 -1.8645 -10.0377 7.6008 -10.0734</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">298.1889 218.4523 25.6489 153.1015 162.8990 -33.3246 65.9787 68.0072 3.0860 -8.0661</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-15925.3143 -4101.1692 -738.9957 -2209.9957 58.8693 -1946.6422 380.2116 -177.3159 562.9310 -3257.9305 -2762.7554 -856.0937 70.5958 -49.9227 -712.8681</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">-1852.864623</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.061E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.891E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-9.6964388,11.0826844,-1.3862456,-7.4628119,5.6509918,-7.4893358</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C20H13Cl2N3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.4116064 1.6575504 -1.0200612</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-4.68110425"
                        y3="-3.40333899"
                        z3="1.22939131">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000004049 -0.000011531 0.000005028</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000005164 -0.000003968 -0.000002218</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000023433 0.000008361 0.000000803</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000089214 -0.000037792 0.000029822</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000068181 0.000028751 0.000002059</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000040289 -0.000030678 -0.000011666</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000008102 0.000037514 -0.000003528</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000009370 -0.000010815 0.000006744</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000010448 -0.000005585 -0.000031607</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000008692 -0.000009538 0.000023248</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000018489 0.000009378 -0.000001763</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000003509 0.000042536 -0.000015231</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000005234 0.000004040 0.000017576</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000007238 0.000003382 -0.000008439</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000018858 -0.000006004 -0.000002164</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000013275 -0.000005263 0.000002922</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000007541 0.000004816 0.000000490</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000001722 -0.000008824 0.000002796</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000016524 0.000018819 -0.000005463</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000013533 0.000000720 -0.000028662</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000011414 -0.000048753 0.000027211</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000030626 -0.000008139 0.000013912</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000016210 0.000032184 -0.000024773</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000052931 -0.000011802 -0.000006341</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000034399 -0.000007337 0.000011702</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000010021 -0.000005046 0.000002264</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000007472 -0.000016267 0.000008914</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000002362 -0.000002791 -0.000000667</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000000293 0.000010926 -0.000000433</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000018363 0.000015441 -0.000005451</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000000575 0.000005488 -0.000006031</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000002952 -0.000001844 -0.000000750</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000006444 0.000002279 -0.000001466</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000002293 0.000000098 0.000001752</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000002165 -0.000006029 0.000004802</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000000246 0.000008798 -0.000007229</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000002481 0.000001578 0.000000042</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000011730 0.000002893 0.000001793</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-7.39793677"
                        y3="-2.1601942"
                        z3="-0.14487686"/>
                  <atom elementType="N"
                        id="a3"
                        x3="4.32233481"
                        y3="-0.02280768"
                        z3="0.39018171"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.25661472"
                        y3="0.87226188"
                        z3="-0.66072754"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.88410343"
                        y3="0.14663058"
                        z3="-0.42963765"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.55175376"
                        y3="0.52257141"
                        z3="-0.25032495"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.93503865"
                        y3="-0.77516452"
                        z3="0.23433656"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.55392794"
                        y3="1.55423511"
                        z3="-0.37636792"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.35192973"
                        y3="-0.97807802"
                        z3="0.54585815"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.93350401"
                        y3="1.21006428"
                        z3="-0.05999896"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.04062376"
                        y3="-1.8909148"
                        z3="0.41407132"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.27629542"
                        y3="2.90688963"
                        z3="-0.78602717"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.78756706"
                        y3="-2.26210538"
                        z3="1.0294641"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.96040939"
                        y3="2.20740971"
                        z3="-0.21336869"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.50523909"
                        y3="-3.120308"
                        z3="0.87662449"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.29414643"
                        y3="3.85028045"
                        z3="-0.9176879"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.8907138"
                        y3="-3.31106345"
                        z3="1.19440121"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.65556936"
                        y3="3.49555858"
                        z3="-0.63853445"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.28974765"
                        y3="-0.06020581"
                        z3="-0.71133481"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.0156385"
                        y3="0.62854964"
                        z3="-0.91611624"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.38091766"
                        y3="-1.25200843"
                        z3="0.0633146"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.47508004"
                        y3="0.46778477"
                        z3="-1.29591834"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.61833487"
                        y3="-1.88979615"
                        z3="0.23577938"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-5.7143195"
                        y3="-0.17622006"
                        z3="-1.11866148"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-5.79091742"
                        y3="-1.35836271"
                        z3="-0.35284268"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.01571172"
                        y3="-1.75254424"
                        z3="0.18610727"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.24997739"
                        y3="3.24831348"
                        z3="-0.97285636"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.8536831"
                        y3="-2.36357927"
                        z3="1.25325707"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.9821994"
                        y3="1.89876166"
                        z3="0.02718011"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.16831283"
                        y3="1.76215578"
                        z3="-1.17105363"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.8022956"
                        y3="-3.9513806"
                        z3="1.00128625"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.05193022"
                        y3="4.8739205"
                        z3="-1.22310753"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.23705453"
                        y3="-4.28309546"
                        z3="1.56237159"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.44591874"
                        y3="4.24558933"
                        z3="-0.74931731"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.04452453"
                        y3="1.57095806"
                        z3="-1.49978613"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.48210216"
                        y3="-1.66281252"
                        z3="0.53032268"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.42795556"
                        y3="1.38453313"
                        z3="-1.89464343"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-6.62494767"
                        y3="0.22831331"
                        z3="-1.56936077"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a2 a25" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a30" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a36" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a37" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a38" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">353.14009999999973</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H13Cl2N3/c21-16-10-9-13(11-17(16)22)12-23-25-20-14-5-1-3-7-18(14)24-19-8-4-2-6-15(19)20/h1-12,25H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,17,18,11,12,13,14,22,24,21,20,19,7,8,25,23,9,10,6,2,1,5,3,4/E:(1,2)(3,4)(5,6)(7,8)(14,15)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,24.2/rA:38ClClN2NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s4;s6;s6;s3s7;s3s8;s7;s8;s9;s10;s11;s12;s13s15;s14s16;;s5s19;s19;s19;s1s21;s22;s2s23s24;s11;s12;s13;s14;s4;s15;s16;s17;s18;s20;s21;s22;s24;/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-KIMIK2069</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000271966</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">15-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">108</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C20H13Cl2N3)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-4.6811"
                        y3="-3.40334"
                        z3="1.22939"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-7.39794"
                        y3="-2.16019"
                        z3="-0.14488"/>
                  <atom elementType="N"
                        id="a3"
                        x3="4.32233"
                        y3="-0.02281"
                        z3="0.39018"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.25662"
                        y3="0.87226"
                        z3="-0.66073"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.8841"
                        y3="0.14663"
                        z3="-0.42964"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.55175"
                        y3="0.52257"
                        z3="-0.25033"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.93504"
                        y3="-0.77517"
                        z3="0.23434"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.55393"
                        y3="1.55424"
                        z3="-0.37637"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.35193"
                        y3="-0.97808"
                        z3="0.54586"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.9335"
                        y3="1.21006"
                        z3="-0.0600"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.04062"
                        y3="-1.89092"
                        z3="0.41407"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.2763"
                        y3="2.90689"
                        z3="-0.78603"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.78757"
                        y3="-2.26211"
                        z3="1.02946"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.96041"
                        y3="2.20741"
                        z3="-0.21337"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.50524"
                        y3="-3.12031"
                        z3="0.87662"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.29415"
                        y3="3.85028"
                        z3="-0.91769"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.89071"
                        y3="-3.31106"
                        z3="1.1944"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.65557"
                        y3="3.49556"
                        z3="-0.63853"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.28975"
                        y3="-0.06021"
                        z3="-0.71134"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.01564"
                        y3="0.62855"
                        z3="-0.91612"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.38092"
                        y3="-1.25201"
                        z3="0.06332"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.47508"
                        y3="0.46779"
                        z3="-1.29592"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.61834"
                        y3="-1.8898"
                        z3="0.23578"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-5.71432"
                        y3="-0.17622"
                        z3="-1.11866"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-5.79092"
                        y3="-1.35836"
                        z3="-0.35284"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.01571"
                        y3="-1.75254"
                        z3="0.18611"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.24998"
                        y3="3.24831"
                        z3="-0.97286"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.85368"
                        y3="-2.36358"
                        z3="1.25326"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.9822"
                        y3="1.89876"
                        z3="0.02718"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.16831"
                        y3="1.76216"
                        z3="-1.17105"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.8023"
                        y3="-3.95138"
                        z3="1.00129"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.05193"
                        y3="4.87392"
                        z3="-1.22311"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.23706"
                        y3="-4.2831"
                        z3="1.56237"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.44592"
                        y3="4.24559"
                        z3="-0.74932"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.04453"
                        y3="1.57096"
                        z3="-1.49979"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.4821"
                        y3="-1.66281"
                        z3="0.53032"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.42796"
                        y3="1.38453"
                        z3="-1.89464"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-6.62495"
                        y3="0.22831"
                        z3="-1.56936"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a2 a25" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a30" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a36" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a37" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a38" order="S"/>
               </bondArray>
               <formula concise="C20H13Cl2N3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">353.14009999999973</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/C20H13Cl2N3/c21-16-10-9-13(11-17(16)22)12-23-25-20-14-5-1-3-7-18(14)24-19-8-4-2-6-15(19)20/h1-12,25H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,17,18,11,12,13,14,22,24,21,20,19,7,8,25,23,9,10,6,2,1,5,3,4/E:(1,2)(3,4)(5,6)(7,8)(14,15)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,24.2/rA:38ClClN2NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s4;s6;s6;s3s7;s3s8;s7;s8;s9;s10;s11;s12;s13s15;s14s16;;s5s19;s19;s19;s1s21;s22;s2s23s24;s11;s12;s13;s14;s4;s15;s16;s17;s18;s20;s21;s22;s24;/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-26487.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=000271966-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">000271966</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">35 35 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">34.9688527 34.9688527 14.0030740 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 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 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">3 3 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000171 0.000039 0.122741 0.027525</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.750030e-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">2118.6154026946</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">292</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">676</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">292</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">94</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">94</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-4.681104"
                                 y3="-3.403339"
                                 z3="1.229391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-7.397937"
                                 y3="-2.160194"
                                 z3="-0.144877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="4.322335"
                                 y3="-0.022808"
                                 z3="0.390182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.256615"
                                 y3="0.872262"
                                 z3="-0.660728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.884103"
                                 y3="0.146631"
                                 z3="-0.429638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.551754"
                                 y3="0.522571"
                                 z3="-0.250325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.935039"
                                 y3="-0.775165"
                                 z3="0.234337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.553928"
                                 y3="1.554235"
                                 z3="-0.376368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.35193"
                                 y3="-0.978078"
                                 z3="0.545858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.933504"
                                 y3="1.210064"
                                 z3="-0.059999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.040624"
                                 y3="-1.890915"
                                 z3="0.414071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.276295"
                                 y3="2.90689"
                                 z3="-0.786027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.787567"
                                 y3="-2.262105"
                                 z3="1.029464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.960409"
                                 y3="2.20741"
                                 z3="-0.213369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.505239"
                                 y3="-3.120308"
                                 z3="0.876624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.294146"
                                 y3="3.85028"
                                 z3="-0.917688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.890714"
                                 y3="-3.311063"
                                 z3="1.194401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.655569"
                                 y3="3.495559"
                                 z3="-0.638534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.289748"
                                 y3="-0.060206"
                                 z3="-0.711335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.015639"
                                 y3="0.62855"
                                 z3="-0.916116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.380918"
                                 y3="-1.252008"
                                 z3="0.063315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.47508"
                                 y3="0.467785"
                                 z3="-1.295918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.618335"
                                 y3="-1.889796"
                                 z3="0.235779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-5.71432"
                                 y3="-0.17622"
                                 z3="-1.118661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-5.790917"
                                 y3="-1.358363"
                                 z3="-0.352843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.015712"
                                 y3="-1.752544"
                                 z3="0.186107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.249977"
                                 y3="3.248313"
                                 z3="-0.972856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.853683"
                                 y3="-2.363579"
                                 z3="1.253257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.982199"
                                 y3="1.898762"
                                 z3="0.02718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.168313"
                                 y3="1.762156"
                                 z3="-1.171054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.802296"
                                 y3="-3.951381"
                                 z3="1.001286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.05193"
                                 y3="4.87392"
                                 z3="-1.223108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.237055"
                                 y3="-4.283095"
                                 z3="1.562372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.445919"
                                 y3="4.245589"
                                 z3="-0.749317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.044525"
                                 y3="1.570958"
                                 z3="-1.499786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.482102"
                                 y3="-1.662813"
                                 z3="0.530323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.427956"
                                 y3="1.384533"
                                 z3="-1.894643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-6.624948"
                                 y3="0.228313"
                                 z3="-1.569361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a2 a25" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a30" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a36" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a37" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a38" order="S"/>
                        </bondArray>
                        <formula concise="C20H13Cl2N3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">353.14009999999973</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H13Cl2N3/c21-16-10-9-13(11-17(16)22)12-23-25-20-14-5-1-3-7-18(14)24-19-8-4-2-6-15(19)20/h1-12,25H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,17,18,11,12,13,14,22,24,21,20,19,7,8,25,23,9,10,6,2,1,5,3,4/E:(1,2)(3,4)(5,6)(7,8)(14,15)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,24.2/rA:38ClClN2NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s4;s6;s6;s3s7;s3s8;s7;s8;s9;s10;s11;s12;s13s15;s14s16;;s5s19;s19;s19;s1s21;s22;s2s23s24;s11;s12;s13;s14;s4;s15;s16;s17;s18;s20;s21;s22;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="741">0.000000 3.288648 0.000000 9.653713 11.925581 0.000000 6.799587 8.249488 4.293675 0.000000 5.456361 6.916109 5.273311 1.371561 0.000000 7.513378 9.343731 2.895480 1.402890 2.471211 0.000000 7.188239 9.442804 2.507890 2.516399 3.039430 1.437332 0.000000 8.916372 10.624979 2.490367 2.413213 3.715406 1.443804 2.486381 0.000000 8.418951 10.836704 1.370570 3.802707 4.490049 2.475174 1.464855 2.810679 0.000000 9.856850 11.822326 1.368878 3.740922 4.947409 2.486283 2.832248 1.456631 2.343770 0.000000 5.974140 8.461338 3.776244 3.066759 2.927117 2.554915 1.441243 3.844989 2.488529 4.267267 0.000000 9.606576 10.939707 3.762031 2.869585 4.211194 2.548904 3.836030 1.440339 4.245455 2.480459 5.097652 0.000000 8.547560 11.247442 2.389374 5.014841 5.454859 3.793566 2.505010 4.250021 1.439576 3.642003 2.839399 5.683173 0.000000 11.248148 13.107607 2.396932 4.910033 6.200960 3.802496 4.271892 2.498871 3.648419 1.439707 5.705669 2.832257 4.785056 0.000000 6.202853 9.012870 4.215111 4.456807 4.253018 3.813495 2.469202 4.951877 2.847600 5.052312 1.393280 6.299687 2.443132 6.442892 0.000000 10.992250 12.289983 4.215271 4.261598 5.604728 3.815095 4.956720 2.472402 5.045627 2.848710 6.309775 1.394037 6.433981 2.443669 7.416795 0.000000 7.572461 10.439085 3.675449 5.280169 5.370512 4.310081 2.875033 5.123657 2.464984 4.806404 2.459384 6.554582 1.389915 6.059620 1.434193 7.477199 0.000000 11.758291 13.323597 3.680789 5.121814 6.476644 4.315441 5.138314 2.873041 4.807878 2.465678 6.571903 2.455449 6.056925 1.390331 7.482645 1.434303 7.266668 0.000000 4.108385 4.648445 7.691459 3.667253 2.430897 4.898194 5.357598 6.071834 6.821650 7.362961 4.834269 6.307937 7.613615 8.570598 5.905738 7.660427 7.238647 8.704989 0.000000 5.288103 6.110731 6.503891 2.299512 1.322604 3.630537 4.347622 4.693524 5.790459 6.038493 4.178259 4.860911 6.768927 7.186925 5.446507 6.210746 6.636801 7.266485 1.462762 0.000000 2.771000 4.123662 7.807553 4.274156 2.904011 5.251548 5.340040 6.579568 6.755674 7.718664 4.481213 7.072614 7.303487 9.034482 5.294010 8.458853 6.697196 9.360401 1.424355 2.521858 0.000000 4.626579 4.095639 8.970960 4.791243 3.707924 6.117107 6.706432 7.171673 8.169746 8.531281 6.237830 7.196547 9.007277 9.655395 7.304695 8.482052 8.645016 9.642008 1.423209 2.493781 2.449978 0.000000 1.811634 2.818546 9.134827 5.674313 4.305148 6.642726 6.647489 7.979814 8.028232 9.101130 5.661767 8.460981 8.451493 10.427903 6.278774 9.843085 7.702258 10.759729 2.451442 3.800389 1.402754 2.815103 0.000000 4.122521 2.778304 10.150595 6.079563 4.889783 7.351064 7.791151 8.479941 9.252594 9.804237 7.135735 8.571239 9.962490 10.975021 8.048034 9.869425 9.445851 11.011225 2.461285 3.790636 2.828277 1.407792 2.443774 0.000000 2.813730 1.807954 10.228082 6.453148 5.133004 7.580451 7.770154 8.838564 9.194777 10.062154 6.895050 9.135641 9.719819 11.328071 7.605914 10.487487 9.032038 11.522641 2.840700 4.303234 2.447978 2.440417 1.415572 1.410605 0.000000 5.057613 7.400877 4.674643 2.771443 2.177179 2.797065 2.182436 4.225425 3.474224 4.943068 1.089477 5.282865 3.928846 6.372017 2.158908 6.600391 3.448616 7.074142 3.793247 3.299123 3.404442 5.197328 4.604937 6.054862 5.813677 0.000000 9.179983 10.233470 4.690148 2.594188 3.803921 2.835981 4.256172 2.219456 4.958536 3.491287 5.327200 1.097635 6.388533 3.927799 6.636646 2.131674 7.100312 3.430883 5.623504 4.186959 6.540010 6.372753 7.892911 7.762095 8.436828 5.287129 0.000000 9.591342 12.332815 2.550772 5.938606 6.485020 4.636093 3.475592 4.826367 2.162242 3.916924 3.932819 6.211236 1.094067 4.801700 3.453486 6.764407 2.180467 6.160164 8.687958 7.800423 8.394058 10.076742 9.538284 11.049580 10.811916 5.022268 7.031046 0.000000 11.969278 13.983303 2.565024 5.857408 7.101039 4.647554 4.855132 3.469091 3.932372 2.163113 6.239431 3.925730 4.809761 1.094158 6.779070 3.453524 6.169438 2.180111 9.505365 8.152831 9.879100 10.637338 11.259130 11.934281 12.221274 7.023691 5.021482 4.576501 0.000000 7.480730 8.584055 4.783247 1.029632 2.065720 2.073215 3.396239 2.523077 4.537850 3.964330 4.076576 2.429455 5.842598 4.907096 5.460660 3.767663 6.224500 4.839807 3.935801 2.473803 4.817249 4.822042 6.182874 6.193982 6.776395 3.772117 1.848768 6.697139 5.937651 0.000000 5.515438 8.471473 5.310161 5.131042 4.656736 4.705790 3.458275 5.939525 3.943169 6.129544 2.155723 7.238995 3.430203 7.529674 1.095606 8.411759 2.192895 8.543631 5.900774 5.709024 5.066131 7.256505 5.849733 7.823829 7.213034 2.483654 7.478853 4.358709 7.874290 6.145364 0.000000 11.589978 12.642827 5.309857 4.913586 6.202355 4.704367 5.940013 3.461977 6.120876 3.943835 7.244909 2.159133 7.519182 3.431055 8.408853 1.095349 8.536058 2.193915 8.051360 6.617981 8.975712 8.722110 10.330013 10.117409 10.853325 7.436823 2.439725 7.858759 4.359044 4.242762 9.375218 0.000000 7.973838 10.978363 4.549935 6.356328 6.369813 5.405602 3.970453 6.188683 3.459716 5.769915 3.444623 7.624560 2.161355 6.946212 2.195794 8.503279 1.095537 8.207535 8.099487 7.606442 7.431839 9.498300 8.318346 10.206933 9.681239 4.344915 8.191335 2.528553 6.935992 7.309846 2.520497 9.573092 0.000000 12.844375 14.365376 4.558521 6.189997 7.548035 5.410580 6.204984 3.968134 5.774856 3.460776 7.643087 3.440927 6.947249 2.162668 8.510528 2.194253 8.210366 1.095204 9.739260 8.293711 10.430580 10.629995 11.828042 12.009985 12.562960 8.165907 4.318618 6.931244 2.529455 5.847942 9.582179 2.520012 9.108317 0.000000 6.256484 6.664555 6.830006 2.547045 2.126148 3.948859 4.934410 4.733721 6.309039 6.159550 5.016528 4.578608 7.423124 7.150457 6.344772 5.834000 7.446432 7.024038 2.198393 1.108890 3.492616 2.676967 4.649032 4.082313 4.892019 4.243110 3.734290 8.405064 8.177248 2.245278 6.697461 6.079471 8.458241 7.988968 0.000000 2.890283 4.986854 7.000687 3.917369 2.597925 4.653741 4.515159 6.044260 5.874098 7.054212 3.532017 6.727355 6.317994 8.421560 4.259472 8.115169 5.659053 8.883770 2.182282 2.749567 1.093036 3.441884 2.168356 3.921268 3.438158 2.491910 6.348789 7.404556 9.196867 4.652934 4.030710 8.742363 6.374932 9.969965 3.843188 0.000000 5.722534 4.944447 9.152520 4.871363 4.029582 6.261285 7.048727 7.147074 8.489087 8.562148 6.779682 6.963733 9.452153 9.573150 7.948353 8.164877 9.227879 9.409818 2.187008 2.710775 3.446917 1.095956 3.911032 2.166294 3.429036 5.799885 6.046676 10.493162 10.598545 4.668176 8.013359 8.281031 10.140284 10.343637 2.423099 4.353519 0.000000 4.980004 2.886457 11.124112 6.971097 5.853456 8.287635 8.805321 9.350565 10.269743 10.710878 8.196714 9.328479 11.017102 11.831147 9.126667 10.579780 10.522043 11.780976 3.455866 4.672542 3.921825 2.180378 3.430949 1.093627 2.166348 7.119513 8.455215 12.101407 12.817156 6.975652 8.901799 10.739810 11.288032 12.748208 4.773658 5.014798 2.503882 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C20H13Cl2N3</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="4.745517"
                                 y3="1.977659"
                                 z3="0.56024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="6.965651"
                                 y3="-0.388735"
                                 z3="0.025089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-4.858719"
                                 y3="1.161673"
                                 z3="0.024509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.245943"
                                 y3="-1.148596"
                                 z3="-0.19031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.059623"
                                 y3="-0.73535"
                                 z3="-0.11345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.377342"
                                 y3="-0.327183"
                                 z3="-0.074923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.35631"
                                 y3="1.108839"
                                 z3="-0.132567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.64104"
                                 y3="-1.010212"
                                 z3="0.070364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.647919"
                                 y3="1.796986"
                                 z3="-0.069316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.85507"
                                 y3="-0.205562"
                                 z3="0.091445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.170351"
                                 y3="1.916199"
                                 z3="-0.269867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.778976"
                                 y3="-2.437513"
                                 z3="0.205864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.680952"
                                 y3="3.234959"
                                 z3="-0.128665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-6.132303"
                                 y3="-0.86162"
                                 z3="0.196415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.247353"
                                 y3="3.30595"
                                 z3="-0.332254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.031465"
                                 y3="-3.040193"
                                 z3="0.312577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.512546"
                                 y3="3.976993"
                                 z3="-0.255453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-6.225171"
                                 y3="-2.245171"
                                 z3="0.297325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.417153"
                                 y3="-1.32317"
                                 z3="-0.18948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.995255"
                                 y3="-1.657035"
                                 z3="-0.269561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.860923"
                                 y3="-0.003464"
                                 z3="0.110906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.390106"
                                 y3="-2.33726"
                                 z3="-0.414217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.232532"
                                 y3="0.283336"
                                 z3="0.175358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.765319"
                                 y3="-2.043666"
                                 z3="-0.347355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="5.192272"
                                 y3="-0.731787"
                                 z3="-0.053264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.20357"
                                 y3="1.416191"
                                 z3="-0.317681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.90097"
                                 y3="-3.093498"
                                 z3="0.265814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.66804"
                                 y3="3.703457"
                                 z3="-0.072532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-7.015507"
                                 y3="-0.215765"
                                 z3="0.198521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.427707"
                                 y3="-2.151731"
                                 z3="-0.334613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.328942"
                                 y3="3.893705"
                                 z3="-0.439104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.105166"
                                 y3="-4.127483"
                                 z3="0.42284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.553356"
                                 y3="5.070845"
                                 z3="-0.300429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-7.202941"
                                 y3="-2.731834"
                                 z3="0.378538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.740884"
                                 y3="-2.717689"
                                 z3="-0.469427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.12634"
                                 y3="0.783631"
                                 z3="0.299575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.07071"
                                 y3="-3.359825"
                                 z3="-0.645444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.513106"
                                 y3="-2.822368"
                                 z3="-0.521881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a2 a25" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a30" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a36" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a37" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a38" order="S"/>
                        </bondArray>
                        <formula concise="C20H13Cl2N3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">353.14009999999973</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H13Cl2N3/c21-16-10-9-13(11-17(16)22)12-23-25-20-14-5-1-3-7-18(14)24-19-8-4-2-6-15(19)20/h1-12,25H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,17,18,11,12,13,14,22,24,21,20,19,7,8,25,23,9,10,6,2,1,5,3,4/E:(1,2)(3,4)(5,6)(7,8)(14,15)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,24.2/rA:38ClClN2NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s4;s6;s6;s3s7;s3s8;s7;s8;s9;s10;s11;s12;s13s15;s14s16;;s5s19;s19;s19;s1s21;s22;s2s23s24;s11;s12;s13;s14;s4;s15;s16;s17;s18;s20;s21;s22;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3820024 0.0765435 0.0641849</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= 17020 NPrTT= 86467 LenC2= 13379 LenP2D= 41409.</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= 292 RedAO= T EigKep= 4.44D-04 NBF= 292</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292</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= 271 271 271 271 271 MxSgAt= 38 MxSgA2= 38.</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">-1852.51018208996</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1851.87621358087</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.633968509083</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1852.24280832844</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.366594747561</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1852.58066039523</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.337852066792</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1852.81048920109</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.229828805865</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1852.82035789091</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009868689817</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1852.86020481994</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.039846929035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1852.86390935733</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003704537390</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1852.86433938810</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000430030763</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1852.86439756640</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000058178303</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1852.86440564239</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008075988</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1852.86454872143</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000143079038</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1852.86456090283</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012181406</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1852.86455714023</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003762598</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1852.86456132064</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004180409</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1852.86456148889</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000168249</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1852.86456149154</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002650</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1852.86456149167</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000131</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1852.86456149179</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000118</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1852.86456149176</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000033</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">-1852.86456149</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.845655224140e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.590601668235e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.773466479909e+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">IVT=      278398 IEndB=      278398 NGot=   402653184 MDV=   402476983</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402476983 LenY=   402391278</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">Fock matrices will be formed incrementally for  20 cycles.</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=    38.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     39 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=11111111111111111111111111111111111111</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= 402652508 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="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 670000000 NMat= 117 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 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= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 0 Test12= 1.86D-14 1.00D-09 XBig12= 2.86D+03 4.43D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 114 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 1 Test12= 1.86D-14 1.00D-09 XBig12= 6.21D+02 5.10D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 2 Test12= 1.86D-14 1.00D-09 XBig12= 2.50D+00 1.52D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 3 Test12= 1.86D-14 1.00D-09 XBig12= 3.15D-03 4.84D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">103 vectors produced by pass 4 Test12= 1.86D-14 1.00D-09 XBig12= 8.34D-07 7.08D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">24 vectors produced by pass 5 Test12= 1.86D-14 1.00D-09 XBig12= 1.37D-10 9.94D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.86D-14 1.00D-09 XBig12= 2.57D-14 1.37D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.28D-13</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 585 with 117 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 342.95 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">580.504 8.975 350.046 -10.991 2.264 98.306</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">1187.046 -23.367 803.233 -34.168 10.039 153.505</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">PT5617.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-15T06:49:55.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="94">-100.71997 -100.71746 -14.08955 -14.06672 -13.98958 -9.99065 -9.98989 -9.98154 -9.96316 -9.95099 -9.94696 -9.94465 -9.94182 -9.93838 -9.93776 -9.93587 -9.93124 -9.92719 -9.92169 -9.91789 -9.91159 -9.91132 -9.90981 -9.90605 -9.90448 -9.19888 -9.19638 -7.02497 -7.02253 -7.01091 -7.01019 -7.00835 -7.00770 -0.97103 -0.86832 -0.84501 -0.82298 -0.78951 -0.78491 -0.78047 -0.76180 -0.72513 -0.69844 -0.69462 -0.69027 -0.68454 -0.65939 -0.62172 -0.60356 -0.58633 -0.57708 -0.55913 -0.55122 -0.54079 -0.51588 -0.50742 -0.48747 -0.48011 -0.47424 -0.44229 -0.43325 -0.43105 -0.42474 -0.42111 -0.41428 -0.41027 -0.40661 -0.40212 -0.39238 -0.38466 -0.38064 -0.37820 -0.37035 -0.35817 -0.34516 -0.34493 -0.33214 -0.32559 -0.32460 -0.31462 -0.31049 -0.30913 -0.29444 -0.29138 -0.28689 -0.27233 -0.25803 -0.25512 -0.24183 -0.23816 -0.23158 -0.21867 -0.20444 -0.18072</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="198">-0.11446 -0.08780 -0.06686 -0.05449 -0.05226 -0.03994 -0.02358 -0.00651 0.00521 0.01140 0.02396 0.07097 0.07606 0.08523 0.08817 0.09542 0.10182 0.11098 0.11978 0.12480 0.13137 0.13795 0.14055 0.14489 0.15224 0.15944 0.16434 0.17506 0.18500 0.18906 0.19691 0.20112 0.20616 0.21640 0.21905 0.22500 0.22739 0.23041 0.23833 0.24656 0.24987 0.25251 0.26274 0.26655 0.27462 0.27957 0.28566 0.29402 0.30219 0.30760 0.30882 0.31048 0.31748 0.32272 0.32573 0.33059 0.33535 0.33779 0.34540 0.34999 0.35060 0.35891 0.36070 0.36344 0.36537 0.36760 0.36972 0.37283 0.37649 0.37919 0.38049 0.38700 0.38833 0.39124 0.39705 0.40055 0.40359 0.41004 0.41718 0.42062 0.42554 0.42822 0.43773 0.44839 0.45901 0.46458 0.47977 0.48356 0.48564 0.49506 0.49719 0.50312 0.51106 0.51578 0.53719 0.55060 0.55477 0.55947 0.58794 0.59187 0.59501 0.60036 0.60456 0.61398 0.61638 0.62398 0.63105 0.63793 0.65250 0.65655 0.65808 0.67897 0.68577 0.69146 0.70860 0.71026 0.71386 0.72049 0.73834 0.76367 0.79271 0.79592 0.81049 0.82648 0.85271 0.85886 0.88020 0.90060 0.90404 0.92082 0.93215 0.93826 0.94448 0.95533 0.96388 0.97674 0.98068 0.99701 1.01174 1.01276 1.03290 1.05605 1.06895 1.09858 1.11385 1.11955 1.13431 1.14278 1.16153 1.17689 1.18971 1.19845 1.21233 1.21945 1.24976 1.26106 1.29276 1.31580 1.39329 1.41441 1.43931 1.46012 1.48799 1.52162 1.56008 5.84368 5.84556 5.88000 5.88496 5.90856 5.94502 8.73625 8.89618 22.23749 22.25104 22.44399 22.47889 22.50690 22.53528 22.55729 22.57021 22.58176 22.60231 22.62778 22.63789 22.67122 22.67447 22.68590 22.69585 22.74825 22.75635 22.77083 22.78474 31.43478 31.53127 31.58506 217.63198 217.80917</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="38">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="38">Cl Cl N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="38">-0.011054 -0.000447 -0.048644 -0.439486 0.018240 0.316112 0.234172 0.237636 -0.095684 -0.092386 -0.313809 -0.338819 -0.317805 -0.308474 -0.280070 -0.284050 -0.231654 -0.235206 0.508629 -0.409011 -0.334837 -0.396774 -0.072743 -0.199886 -0.103757 0.282625 0.185145 0.267069 0.268863 0.283634 0.229878 0.229278 0.232508 0.234677 0.209484 0.282167 0.233756 0.260722</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="25">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">Cl Cl N N N C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="25">-0.011054 -0.000447 -0.048644 -0.155851 0.018240 0.316112 0.234172 0.237636 -0.095684 -0.092386 -0.031184 -0.153674 -0.050736 -0.039611 -0.050192 -0.054772 0.000853 -0.000530 0.508629 -0.199527 -0.052670 -0.163018 -0.072743 0.060836 -0.103757</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">-1.02798984e-01 -1.96290334e+00 -3.06545205e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">5.80503562e+02 8.97548589e+00 3.50046477e+02 -1.09912688e+01 2.26398127e+00 9.83056632e+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">-7.8526 -1.0786 -0.0032 -0.0029 -0.0028 2.9256 8.0183 24.5131 28.6646</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="108">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="108">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="108">6.1409 24.5094 28.6586 51.4363 83.4181 97.9166 106.7207 138.2849 154.9474 167.0224 187.3506 209.6193 226.6897 246.6268 261.9718 301.3563 313.5715 340.7582 354.4106 393.4093 406.5280 420.8279 431.8082 438.9548 441.4570 471.8580 505.0297 515.1487 552.3753 574.5988 577.6628 597.8742 618.0220 633.9200 647.2180 655.4861 661.9367 678.6723 703.0019 726.7023 745.5658 753.9902 779.4576 798.8193 814.7521 836.0799 859.7193 870.5720 885.8185 892.4971 912.0320 916.4392 926.3834 949.0751 952.9794 980.8779 992.7309 999.8591 1000.4874 1021.6902 1028.9159 1069.8333 1107.4168 1113.8564 1132.8368 1146.8759 1159.9768 1171.9525 1192.9194 1223.7344 1231.1957 1252.4848 1255.9362 1284.5000 1294.6912 1333.4061 1349.1193 1365.8267 1381.5725 1395.6711 1400.3289 1422.7322 1439.8768 1451.6061 1456.4933 1474.6121 1523.5328 1531.2484 1539.7467 1551.8123 1567.2028 1579.1565 1594.3058 1612.8466 1629.8877 2977.1488 3101.2891 3132.2321 3137.0965 3137.9865 3149.7130 3155.3885 3170.2378 3172.4618 3172.9598 3178.3646 3200.6957 3396.7574</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="108">7.8042 7.5973 8.3268 5.6067 6.4381 3.9647 6.6652 4.9330 4.1637 7.9413 20.5379 4.2683 5.3447 4.7303 5.2841 7.1677 6.2056 7.6723 5.2465 6.5639 3.7459 6.5315 6.6896 6.7317 3.1155 2.8874 3.3632 6.8578 7.0906 3.3382 4.4814 7.2523 2.6806 5.8143 4.2363 2.3947 5.6391 5.3431 3.2738 6.2843 3.4101 1.4285 1.3777 2.7913 1.3447 6.3779 1.7482 6.0361 1.6640 1.4225 5.0237 1.6014 6.3949 1.3680 1.3996 1.3467 1.3302 4.0745 1.3950 2.2832 2.1288 4.9169 2.1188 2.0477 2.0499 1.4438 1.2259 1.4597 1.5793 1.6061 1.5798 2.7545 1.4151 1.6916 4.2952 2.5999 2.5118 3.7720 2.1903 4.7001 3.3467 5.5913 2.5186 2.7784 2.7061 2.6566 5.5593 5.0311 7.5097 7.5383 4.3805 2.6009 5.7001 4.8526 6.3987 1.0866 1.0869 1.0865 1.0897 1.0880 1.0916 1.0938 1.0982 1.0953 1.0995 1.0924 1.0934 1.0733</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="108">0.0002 0.0027 0.0040 0.0087 0.0264 0.0224 0.0447 0.0556 0.0589 0.1305 0.4247 0.1105 0.1618 0.1695 0.2137 0.3835 0.3595 0.5249 0.3883 0.5986 0.3647 0.6815 0.7349 0.7642 0.3577 0.3788 0.5054 1.0723 1.2747 0.6494 0.8811 1.5274 0.6032 1.3766 1.0455 0.6062 1.4558 1.4500 0.9533 1.9553 1.1168 0.4785 0.4931 1.0494 0.5259 2.6268 0.7613 2.6954 0.7693 0.6676 2.4620 0.7924 3.2335 0.7260 0.7489 0.7634 0.7724 2.4000 0.8227 1.4042 1.3279 3.3157 1.5310 1.4969 1.5500 1.1189 0.9718 1.1812 1.3241 1.4171 1.4109 2.5459 1.3151 1.6444 4.2420 2.7235 2.6937 4.1459 2.4633 5.3941 3.8665 6.6682 3.0766 3.4494 3.3823 3.4036 7.6028 6.9503 10.4899 10.6955 6.3390 3.8215 8.5365 7.4372 10.0152 5.6743 6.1590 6.2805 6.3183 6.3125 6.3803 6.4167 6.5031 6.4951 6.5219 6.5016 6.5998 7.2960</array>
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                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="38">17 17 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                        x3="-2.482102"
                        y3="-1.662813"
                        z3="0.530323"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.427956"
                        y3="1.384533"
                        z3="-1.894643"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-6.624948"
                        y3="0.228313"
                        z3="-1.569361"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a2 a25" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a30" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a36" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a37" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a38" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">353.14009999999973</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H13Cl2N3/c21-16-10-9-13(11-17(16)22)12-23-25-20-14-5-1-3-7-18(14)24-19-8-4-2-6-15(19)20/h1-12,25H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,17,18,11,12,13,14,22,24,21,20,19,7,8,25,23,9,10,6,2,1,5,3,4/E:(1,2)(3,4)(5,6)(7,8)(14,15)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,24.2/rA:38ClClN2NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s4;s6;s6;s3s7;s3s8;s7;s8;s9;s10;s11;s12;s13s15;s14s16;;s5s19;s19;s19;s1s21;s22;s2s23s24;s11;s12;s13;s14;s4;s15;s16;s17;s18;s20;s21;s22;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
