<?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-KIMIK2020</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000250384</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Feb-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="-1.44163"
                        y3="-3.16328"
                        z3="-0.2969"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="1.40842"
                        y3="-3.05325"
                        z3="-0.39922"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="1.81452"
                        y3="-0.06916"
                        z3="2.55499"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.07837"
                        y3="-0.8842"
                        z3="0.23716"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.09957"
                        y3="0.01622"
                        z3="-0.07385"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.35823"
                        y3="-0.07227"
                        z3="0.15349"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.06778"
                        y3="-2.10812"
                        z3="-0.68717"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.01146"
                        y3="0.42237"
                        z3="0.9104"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.29334"
                        y3="0.49596"
                        z3="-1.38152"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.68731"
                        y3="0.74201"
                        z3="1.25064"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.19633"
                        y3="-0.09425"
                        z3="-0.9681"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.10257"
                        y3="1.24709"
                        z3="0.6162"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.37604"
                        y3="1.32088"
                        z3="-1.6901"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.84597"
                        y3="1.51975"
                        z3="1.22386"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.35829"
                        y3="0.68531"
                        z3="-0.98763"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.2858"
                        y3="1.69317"
                        z3="-0.69357"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.68558"
                        y3="1.49248"
                        z3="0.1045"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.00477"
                        y3="-1.28368"
                        z3="1.29195"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.11325"
                        y3="-1.8574"
                        z3="-1.77273"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.58237"
                        y3="0.22911"
                        z3="-2.16364"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.03403"
                        y3="0.76991"
                        z3="2.12363"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.96593"
                        y3="-0.71946"
                        z3="-1.82772"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.79942"
                        y3="1.53745"
                        z3="1.40345"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.51188"
                        y3="1.67829"
                        z3="-2.7105"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.09692"
                        y3="2.14843"
                        z3="2.07722"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.0101"
                        y3="0.65904"
                        z3="-1.85981"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.13323"
                        y3="2.33317"
                        z3="-0.93694"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.59022"
                        y3="2.09703"
                        z3="0.08641"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
               </bondArray>
               <formula concise="C14H11Cl3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">274.50879999999984</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/C14H11Cl3/c15-12-9-5-4-8-11(12)13(14(16)17)10-6-2-1-3-7-10/h1-9,13-14H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,14,15,13,16,10,11,9,12,6,5,8,4,7,3,1,2/E:(2,3)(6,7)(16,17)/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/rA:28ClClClCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s1s2s4;s3s5;s5;s6;s6;s8;s9;s10;s11;s12s13;s14s15;s4;s7;s9;s10;s11;s12;s13;s14;s15;s16;s17;/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-19990.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=000250384.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,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">000250384</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">35 35 35 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">34.9688527 34.9688527 34.9688527 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">3 3 3 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="29">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">1 2 3 4 4 4 4 5 5 6 6 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">7 7 8 5 6 7 18 8 9 10 11 19 12 13 20 14 21 15 22 16 23 16 24 17 25 17 26 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="29">1.7757 1.7763 1.7277 1.5149 1.518 1.5338 1.1303 1.4019 1.4063 1.4054 1.4003 1.1151 1.399 1.3957 1.0901 1.3957 1.0907 1.3994 1.0876 1.3957 1.0907 1.3998 1.0897 1.3995 1.0892 1.3969 1.0892 1.0895 1.0882</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="48">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">5 5 5 6 6 7 4 4 8 4 4 10 1 1 1 2 2 4 3 3 5 5 5 13 6 6 14 6 6 15 8 8 16 9 9 16 10 10 17 11 11 17 12 12 13 14 14 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="48">6 7 18 7 18 18 8 9 9 10 11 11 2 4 19 4 19 19 5 12 12 13 20 20 14 21 21 15 22 22 16 23 23 16 24 24 17 25 25 17 26 26 13 27 27 15 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="48">109.0481 110.1938 110.5496 113.5419 107.1799 106.2546 122.2657 120.0522 117.6707 117.6651 122.7095 119.6196 106.928 109.6564 108.423 109.4283 108.1399 114.0163 120.7795 117.1797 122.0369 120.9373 119.5884 119.471 120.1501 119.9608 119.8886 119.9607 121.017 119.0186 119.2181 120.2274 120.5545 120.2639 119.8412 119.8947 120.1662 119.8576 119.9762 120.3661 119.6479 119.9859 119.8514 119.9662 120.1819 119.736 120.08 120.184</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="69">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="69">6 6 7 7 18 18 5 5 7 7 18 18 5 5 5 6 6 6 18 18 18 4 4 9 9 4 4 8 8 4 4 11 11 4 4 10 10 3 3 5 5 5 5 20 20 6 6 21 21 6 6 22 22 8 8 23 23 9 9 24 24 10 10 25 25 11 11 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="69">4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="69">5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="69">8 9 8 9 8 9 10 11 10 11 10 11 1 2 19 1 2 19 1 2 19 3 12 3 12 13 20 13 20 14 21 14 21 15 22 15 22 16 23 16 23 16 24 16 24 17 25 17 25 17 26 17 26 13 27 13 27 12 27 12 27 15 28 15 28 14 28 14 28</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="69">108.8279 -69.914 -125.9167 55.3414 -8.7625 172.4955 -79.4304 99.6931 157.2866 -23.5898 40.2683 -140.6082 179.2867 62.2963 -58.941 -58.0601 -175.0505 63.7123 59.497 -57.4934 -178.7307 -1.1535 179.5816 177.617 -1.6479 -179.6662 1.0013 1.535 -177.7976 179.417 -0.3255 0.2654 -179.4772 -179.526 1.1774 -0.4189 -179.7155 -178.6244 1.2958 0.6656 -179.4142 -0.4634 179.6872 178.8699 -0.9795 0.0017 179.9429 179.7445 -0.3143 0.3081 -179.5769 179.6187 -0.2663 0.4682 -179.7963 -179.4517 0.2837 -0.5657 179.6994 179.2836 -0.4513 -0.115 179.807 179.9439 -0.1341 -0.0399 -179.9618 179.8448 -0.0772</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="69">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">156</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">168</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 9316 NPrTT= 45537 LenC2= 8329 LenP2D= 26482.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 216 RedAO= T EigKep= 6.53D-04 NBF= 216</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 8 out of a maximum of 156</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="78">0.00193 0.00550 0.00618 0.01434 0.01553 0.01987 0.02060 0.02080 0.02086 0.02091 0.02103 0.02106 0.02110 0.02115 0.02118 0.02120 0.02125 0.02127 0.02130 0.02141 0.02210 0.04201 0.05335 0.06168 0.06594 0.07997 0.14476 0.15885 0.15999 0.15999 0.16000 0.16000 0.16001 0.16009 0.16024 0.16108 0.17007 0.19830 0.20667 0.21992 0.22000 0.22042 0.23081 0.23335 0.23872 0.24420 0.25005 0.25318 0.25748 0.25866 0.29117 0.29687 0.30526 0.30874 0.31621 0.32176 0.32763 0.34724 0.34734 0.34841 0.34868 0.34883 0.34909 0.34950 0.35071 0.35252 0.41537 0.41570 0.41788 0.42174 0.45023 0.45150 0.45547 0.45813 0.45949 0.46120 0.46176 0.49040</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.27112643D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00179775 0.00000152 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000089 0.00000002 0.00000002</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="146">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="146">3.53944 3.54013 3.46487 2.90814 2.90783 2.90870 2.08740 2.67350 2.68463 2.67916 2.67875 2.07352 2.66219 2.66303 2.07103 2.66757 2.07253 2.66935 2.07206 2.66768 2.06666 2.67115 2.06908 2.67204 2.07041 2.67059 2.07066 2.06910 2.07031 1.92771 1.92489 1.88334 1.98361 1.88307 1.85679 2.14450 2.10151 2.03708 2.05776 2.15259 2.07175 1.89796 1.93647 1.84785 1.93355 1.83282 2.00880 2.10385 2.03748 2.14184 2.12508 2.07526 2.08269 2.10868 2.08336 2.09115 2.10472 2.10676 2.07139 2.07970 2.09393 2.10955 2.09258 2.09299 2.09759 2.09612 2.09099 2.09607 2.09970 2.08927 2.09420 2.08987 2.08749 2.10580 2.08537 2.09938 2.09841 2.05913 -1.06697 -2.01682 1.14026 0.00461 -3.12149 -1.50795 1.58303 2.60120 -0.59101 0.54673 -2.64548 3.10517 0.99524 -1.08045 -1.00246 -3.11239 1.09510 1.06716 -1.04277 -3.11846 -0.00836 3.13954 3.11828 -0.01701 -3.13403 0.02597 0.02213 -3.10106 3.08813 -0.05110 -0.00525 3.13871 -3.08908 0.07975 0.00152 -3.11284 -3.13389 0.00804 0.00162 -3.13963 -0.01201 3.13678 3.11111 -0.02329 0.00275 3.14031 -3.14122 -0.00366 0.00473 -3.13139 3.11963 -0.01650 0.00939 -3.13816 -3.13254 0.00309 -0.00433 -3.13990 3.13005 -0.00552 0.00353 3.13757 -3.13402 0.00003 -0.00724 -3.14129 3.12887 -0.00518</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="146">0.00001 0.00006 0.00002 0.00002 -0.00002 0.00003 0.00000 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00004 -0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00002 0.00004 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 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 0.00001 0.00000 0.00001 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="146">-0.00007 -0.00014 -0.00008 -0.00001 -0.00001 0.00012 -0.00004 0.00004 -0.00001 -0.00003 0.00003 -0.00002 0.00002 0.00000 0.00000 0.00002 0.00001 -0.00002 0.00002 -0.00002 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00003 0.00000 0.00000 0.00001 0.00010 0.00005 0.00000 -0.00008 -0.00002 -0.00006 -0.00006 0.00006 0.00000 0.00008 -0.00007 0.00000 0.00012 -0.00003 0.00000 -0.00009 0.00009 -0.00008 0.00002 0.00001 -0.00003 0.00002 0.00003 -0.00005 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00004 -0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00035 -0.00032 -0.00033 -0.00031 -0.00038 -0.00035 -0.00081 -0.00068 -0.00091 -0.00077 -0.00077 -0.00063 0.00022 0.00015 0.00016 0.00034 0.00027 0.00027 0.00023 0.00016 0.00016 0.00015 0.00013 0.00012 0.00011 -0.00011 -0.00017 -0.00008 -0.00014 0.00005 0.00008 -0.00007 -0.00005 -0.00009 -0.00005 0.00004 0.00009 -0.00006 -0.00005 -0.00005 -0.00004 0.00000 0.00003 0.00006 0.00009 0.00005 0.00005 0.00003 0.00003 0.00001 0.00002 -0.00004 -0.00003 -0.00005 0.00001 -0.00006 0.00000 0.00007 0.00001 0.00004 -0.00003 0.00001 -0.00005 0.00000 -0.00005 -0.00003 0.00002 -0.00005 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="146">0.00007 0.00023 0.00015 0.00002 -0.00007 0.00007 0.00001 0.00001 -0.00005 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00004 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00003 0.00000 0.00004 0.00000 0.00000 0.00000 -0.00005 0.00016 -0.00010 -0.00010 0.00007 0.00002 -0.00007 0.00010 -0.00003 0.00008 -0.00007 -0.00002 -0.00005 -0.00007 -0.00017 0.00006 -0.00006 0.00028 0.00001 0.00000 -0.00001 0.00007 -0.00001 -0.00006 0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00003 -0.00007 0.00004 -0.00005 0.00001 0.00004 -0.00001 -0.00002 0.00003 0.00001 0.00000 0.00000 -0.00001 -0.00005 0.00006 -0.00001 0.00001 0.00000 -0.00079 -0.00022 -0.00084 -0.00027 -0.00078 -0.00022 -0.00139 -0.00173 -0.00148 -0.00183 -0.00150 -0.00184 0.00015 0.00022 0.00006 0.00013 0.00020 0.00004 0.00017 0.00024 0.00008 0.00069 0.00050 0.00014 -0.00004 -0.00046 -0.00056 0.00007 -0.00003 -0.00015 -0.00032 0.00018 0.00001 0.00025 0.00024 -0.00010 -0.00010 -0.00020 -0.00025 -0.00002 -0.00008 -0.00003 -0.00015 0.00007 -0.00005 -0.00014 -0.00010 0.00003 0.00007 -0.00002 -0.00005 -0.00001 -0.00005 0.00006 -0.00020 0.00012 -0.00015 -0.00004 0.00023 0.00008 0.00035 0.00002 0.00018 -0.00002 0.00015 0.00006 -0.00010 0.00010 -0.00007</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="146">-0.00001 0.00009 0.00008 0.00001 -0.00008 0.00020 -0.00003 0.00005 -0.00006 -0.00005 0.00004 -0.00002 0.00000 0.00002 0.00002 0.00006 0.00000 -0.00004 0.00003 -0.00003 0.00002 0.00003 -0.00001 -0.00004 0.00001 0.00006 0.00000 0.00000 0.00000 0.00005 0.00021 -0.00010 -0.00017 0.00005 -0.00004 -0.00013 0.00016 -0.00004 0.00016 -0.00014 -0.00002 0.00007 -0.00010 -0.00017 -0.00002 0.00002 0.00020 0.00003 0.00001 -0.00004 0.00010 0.00002 -0.00011 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00007 -0.00010 0.00002 -0.00006 0.00001 0.00006 0.00000 -0.00003 0.00003 0.00000 0.00001 0.00000 -0.00002 -0.00005 0.00007 -0.00001 0.00001 0.00000 -0.00114 -0.00055 -0.00117 -0.00058 -0.00116 -0.00057 -0.00220 -0.00241 -0.00239 -0.00260 -0.00226 -0.00248 0.00037 0.00037 0.00022 0.00047 0.00047 0.00032 0.00040 0.00040 0.00025 0.00084 0.00064 0.00027 0.00007 -0.00057 -0.00073 -0.00001 -0.00018 -0.00010 -0.00025 0.00011 -0.00004 0.00015 0.00020 -0.00006 -0.00001 -0.00026 -0.00030 -0.00007 -0.00011 -0.00003 -0.00012 0.00013 0.00004 -0.00009 -0.00005 0.00006 0.00009 -0.00001 -0.00003 -0.00005 -0.00007 0.00002 -0.00019 0.00006 -0.00015 0.00003 0.00024 0.00012 0.00033 0.00002 0.00013 -0.00001 0.00009 0.00003 -0.00008 0.00005 -0.00006</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="146">3.53944 3.54022 3.46495 2.90815 2.90776 2.90890 2.08737 2.67355 2.68457 2.67911 2.67879 2.07351 2.66219 2.66304 2.07104 2.66763 2.07254 2.66932 2.07209 2.66765 2.06668 2.67118 2.06907 2.67200 2.07042 2.67065 2.07067 2.06910 2.07031 1.92776 1.92510 1.88324 1.98343 1.88312 1.85675 2.14437 2.10167 2.03704 2.05792 2.15245 2.07173 1.89803 1.93637 1.84768 1.93353 1.83284 2.00900 2.10388 2.03749 2.14180 2.12518 2.07528 2.08258 2.10870 2.08336 2.09113 2.10475 2.10676 2.07136 2.07977 2.09383 2.10958 2.09252 2.09300 2.09764 2.09612 2.09096 2.09610 2.09970 2.08928 2.09419 2.08985 2.08744 2.10588 2.08535 2.09940 2.09841 2.05799 -1.06752 -2.01799 1.13968 0.00345 -3.12206 -1.51015 1.58061 2.59881 -0.59361 0.54447 -2.64795 3.10555 0.99561 -1.08023 -1.00199 -3.11192 1.09542 1.06756 -1.04237 -3.11821 -0.00752 3.14018 3.11855 -0.01694 -3.13460 0.02523 0.02211 -3.10124 3.08803 -0.05135 -0.00515 3.13867 -3.08892 0.07995 0.00146 -3.11285 -3.13415 0.00774 0.00155 -3.13974 -0.01204 3.13666 3.11124 -0.02325 0.00266 3.14026 -3.14116 -0.00356 0.00472 -3.13143 3.11958 -0.01657 0.00941 -3.13835 -3.13248 0.00294 -0.00430 -3.13965 3.13016 -0.00519 0.00355 3.13770 -3.13403 0.00012 -0.00722 -3.14137 3.12892 -0.00524</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">0.000063 0.000011 0.006460 0.001798</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">-9.912972e-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="29">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">1 2 3 4 4 4 4 5 5 6 6 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">7 7 8 5 6 7 18 8 9 10 11 19 12 13 20 14 21 15 22 16 23 16 24 17 25 17 26 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="29">1.873 1.8734 1.8335 1.5389 1.5388 1.5392 1.1046 1.4148 1.4206 1.4177 1.4175 1.0973 1.4088 1.4092 1.0959 1.4116 1.0967 1.4126 1.0965 1.4117 1.0936 1.4135 1.0949 1.414 1.0956 1.4132 1.0957 1.0949 1.0956</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="48">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">5 5 5 6 6 7 4 4 8 4 4 10 1 1 1 2 2 4 3 3 5 5 5 13 6 6 14 6 6 15 8 8 16 9 9 16 10 10 17 11 11 17 12 12 13 14 14 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="48">6 7 18 7 18 18 8 9 9 10 11 11 2 4 19 4 19 19 5 12 12 13 20 20 14 21 21 15 22 22 16 23 23 16 24 24 17 25 25 17 26 26 13 27 27 15 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="48">110.4497 110.2879 107.9075 113.6524 107.8922 106.3863 122.8707 120.4077 116.7161 117.9012 123.3343 118.7027 108.7453 110.9515 105.8738 110.7845 105.0129 115.0959 120.5416 116.739 122.7185 121.7583 118.9038 119.3296 120.8183 119.3676 119.8139 120.5918 120.7086 118.6816 119.1582 119.9734 120.8685 119.8962 119.9196 120.1828 120.0989 119.8048 120.0959 120.304 119.7066 119.9887 119.7409 119.6045 120.6537 119.4827 120.2857 120.2301</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="68">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="68">6 6 7 7 18 18 5 5 7 7 18 18 5 5 5 6 6 6 18 18 18 4 4 9 9 4 4 8 8 4 4 11 11 4 4 10 10 3 3 5 5 5 5 20 20 6 6 21 21 6 6 22 22 8 8 23 23 9 9 24 24 10 10 25 25 11 11 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="68">4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="68">5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="68">8 9 8 9 8 9 10 11 10 11 10 11 1 2 19 1 2 19 1 2 19 3 12 3 12 13 20 13 20 14 21 14 21 15 22 15 22 16 23 16 23 16 24 16 24 17 25 17 25 17 26 17 26 13 27 13 27 12 27 12 27 15 28 15 28 14 28 14</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="68">117.9794 -61.1331 -115.5554 65.332 0.2641 -178.8484 -86.3992 90.7007 149.0379 -33.8622 31.3255 -151.5746 177.9133 57.023 -61.9052 -57.4367 -178.327 62.7448 61.1438 -59.7465 -178.6746 -0.4788 179.8824 178.6644 -0.9744 -179.5667 1.4878 1.2678 -177.6777 176.9368 -2.9276 -0.3009 179.8347 -176.991 4.5696 0.0869 -178.3525 -179.5586 0.4608 0.0931 -179.8876 -0.6879 179.7243 178.2533 -1.3346 0.1577 179.9265 -179.9784 -0.2097 0.271 -179.4157 178.7415 -0.9452 0.5383 -179.8036 -179.4812 0.1769 -0.2483 -179.9028 179.3385 -0.316 0.2021 179.7697 -179.5659 0.0016 -0.415 -179.9827 179.2708</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="68">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-1.441627"
                                 y3="-3.163282"
                                 z3="-0.296896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="1.408415"
                                 y3="-3.053247"
                                 z3="-0.399222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="1.814517"
                                 y3="-0.069161"
                                 z3="2.554988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.078367"
                                 y3="-0.884196"
                                 z3="0.237156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.09957"
                                 y3="0.016216"
                                 z3="-0.07385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.35823"
                                 y3="-0.072273"
                                 z3="0.153486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.067776"
                                 y3="-2.108117"
                                 z3="-0.687172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.01146"
                                 y3="0.422371"
                                 z3="0.910398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.293336"
                                 y3="0.49596"
                                 z3="-1.381516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.687314"
                                 y3="0.74201"
                                 z3="1.25064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.196328"
                                 y3="-0.094253"
                                 z3="-0.968098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.102568"
                                 y3="1.247087"
                                 z3="0.616198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.376042"
                                 y3="1.320883"
                                 z3="-1.690095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.845968"
                                 y3="1.519752"
                                 z3="1.223864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.358293"
                                 y3="0.685305"
                                 z3="-0.987627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.2858"
                                 y3="1.693169"
                                 z3="-0.693571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.685581"
                                 y3="1.492484"
                                 z3="0.104504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.004773"
                                 y3="-1.283681"
                                 z3="1.29195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.113246"
                                 y3="-1.857399"
                                 z3="-1.772725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.582369"
                                 y3="0.229107"
                                 z3="-2.16364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.034026"
                                 y3="0.769907"
                                 z3="2.123626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.965932"
                                 y3="-0.719455"
                                 z3="-1.827721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.799423"
                                 y3="1.537453"
                                 z3="1.403447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.511882"
                                 y3="1.67829"
                                 z3="-2.7105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.096922"
                                 y3="2.148426"
                                 z3="2.077222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.010104"
                                 y3="0.659043"
                                 z3="-1.859812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.133228"
                                 y3="2.333172"
                                 z3="-0.936944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.590222"
                                 y3="2.097028"
                                 z3="0.086409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                        </bondArray>
                        <formula concise="C14H11Cl3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">274.50879999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H11Cl3/c15-12-9-5-4-8-11(12)13(14(16)17)10-6-2-1-3-7-10/h1-9,13-14H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,14,15,13,16,10,11,9,12,6,5,8,4,7,3,1,2/E:(2,3)(6,7)(16,17)/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/rA:28ClClClCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s1s2s4;s3s5;s5;s6;s6;s8;s9;s10;s11;s12s13;s14s15;s4;s7;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                            delimiter="|"
                            dictRef="x:label"
                            size="216">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="216">0.74383 1.22402 0.97434 1.01093 1.08781 0.90958 1.79091 1.79558 1.80195 0.22805 0.22767 0.22716 0.77531 0.83513 0.91610 0.64803 0.78501 0.91550 0.74383 1.22402 0.97441 1.01077 1.08787 0.91111 1.78884 1.79696 1.80257 0.22834 0.22765 0.22709 0.74763 0.85181 0.92413 0.61209 0.82241 0.92778 0.74381 1.22405 0.97452 1.00938 1.08716 0.92969 1.80286 1.80126 1.78491 0.22703 0.22731 0.22817 0.92758 0.90580 0.70312 0.94589 0.92078 0.56738 1.17425 0.81391 0.71492 0.64292 0.88323 0.85410 0.91698 0.09433 0.01577 0.22047 1.17434 0.81383 0.75306 0.33843 0.85869 0.83236 0.91267 -0.09478 0.06792 -0.36288 1.17437 0.81390 0.75486 0.37859 0.85803 0.83268 0.90700 -0.08372 0.06029 -0.21483 1.17446 0.81386 0.71604 0.94174 0.74332 0.84115 0.98066 0.11557 0.16750 0.31228 1.17435 0.81380 0.74391 0.73052 0.92819 0.87455 0.79906 0.17118 0.21516 -0.01582 1.17434 0.81397 0.75283 0.53513 0.89123 0.82534 0.91802 0.14856 0.15946 0.12427 1.17435 0.81401 0.75260 0.54641 0.89216 0.83357 0.90724 0.14732 0.15569 0.18607 1.17433 0.81400 0.75073 0.53764 0.88598 0.84776 0.90384 0.09012 0.18570 0.19312 1.17435 0.81403 0.75408 0.50498 0.87399 0.81862 0.93712 0.11793 0.14739 0.08704 1.17437 0.81410 0.75425 0.52152 0.87081 0.81878 0.93693 0.05961 0.16796 0.13904 1.17439 0.81410 0.75602 0.51339 0.87892 0.83366 0.90869 0.04954 0.19024 0.11420 1.17438 0.81409 0.75503 0.52035 0.88603 0.82619 0.91019 0.12482 0.12613 0.11696 1.17439 0.81413 0.75603 0.52882 0.88796 0.82325 0.90955 0.15238 0.20462 -0.02052 1.17438 0.81414 0.75541 0.52452 0.89505 0.83511 0.89181 0.16309 0.18171 0.00894 0.49615 0.20936 0.50485 0.17817 0.51953 0.25313 0.51739 0.23659 0.52287 0.23691 0.51381 0.22999 0.51800 0.24806 0.51901 0.25017 0.51939 0.25084 0.51751 0.24354 0.51919 0.24660</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.1274 2.8671 -1.6381</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.3045</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-112.1388 -126.4965 -111.9074</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.0356 0.0300 1.2277</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">4.7088 -9.6489 4.9401 2.0356 0.0300 1.2277</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-22.1472 148.1482 -43.3894 -5.1366 88.6232 -17.1927 -14.8654 47.0232 -3.8349 -9.9908</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3169.0101 -2344.6141 -1090.7667 -20.3006 -31.3496 -24.8984 -104.4359 -96.6340 -93.5454 -860.4557 -720.1679 -548.1903 -31.3972 -51.7855 1.4010</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-1.469581"
                                 y3="-3.285557"
                                 z3="-0.077345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="1.560706"
                                 y3="-3.072265"
                                 z3="-0.288595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="2.083176"
                                 y3="-0.301089"
                                 z3="2.578326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.081737"
                                 y3="-0.862185"
                                 z3="0.297093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.118018"
                                 y3="0.033334"
                                 z3="-0.059162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.397253"
                                 y3="-0.074071"
                                 z3="0.170297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.051851"
                                 y3="-2.152822"
                                 z3="-0.54109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.142316"
                                 y3="0.348059"
                                 z3="0.864577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.229981"
                                 y3="0.603243"
                                 z3="-1.355659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.829803"
                                 y3="0.679484"
                                 z3="1.290596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.159892"
                                 y3="-0.018193"
                                 z3="-1.023296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.240508"
                                 y3="1.166295"
                                 z3="0.534267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.320721"
                                 y3="1.41986"
                                 z3="-1.715245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.993064"
                                 y3="1.47611"
                                 z3="1.220829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.326796"
                                 y3="0.774659"
                                 z3="-1.094347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.332168"
                                 y3="1.701432"
                                 z3="-0.768826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.746048"
                                 y3="1.528391"
                                 z3="0.025157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.02752"
                                 y3="-1.172773"
                                 z3="1.351487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.128064"
                                 y3="-2.005222"
                                 z3="-1.625704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.436458"
                                 y3="0.414443"
                                 z3="-2.087615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.249477"
                                 y3="0.642097"
                                 z3="2.220465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.870558"
                                 y3="-0.608572"
                                 z3="-1.900805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.008183"
                                 y3="1.379132"
                                 z3="1.283532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.378998"
                                 y3="1.839966"
                                 z3="-2.724674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.312882"
                                 y3="2.050817"
                                 z3="2.097069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.91068"
                                 y3="0.79968"
                                 z3="-2.021233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.184265"
                                 y3="2.335661"
                                 z3="-1.034404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.651433"
                                 y3="2.142685"
                                 z3="-0.031195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                        </bondArray>
                        <formula concise="C14H11Cl3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">274.50879999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H11Cl3/c15-12-9-5-4-8-11(12)13(14(16)17)10-6-2-1-3-7-10/h1-9,13-14H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,14,15,13,16,10,11,9,12,6,5,8,4,7,3,1,2/E:(2,3)(6,7)(16,17)/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/rA:28ClClClCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s1s2s4;s3s5;s5;s6;s6;s8;s9;s10;s11;s12s13;s14s15;s4;s7;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 3.045120 0.000000 5.346187 4.021396 0.000000 2.817631 2.815156 3.194636 0.000000 4.208447 3.145370 2.828376 1.538922 0.000000 3.221832 4.236657 4.238340 1.538760 2.527998 0.000000 1.872993 1.873358 4.209277 1.539216 2.525891 2.576311 0.000000 5.209240 3.656049 1.833529 2.594830 1.414755 3.631634 3.611741 0.000000 4.903518 3.841531 4.125772 2.568983 1.420647 3.112821 3.146825 2.413901 0.000000 4.209818 5.297642 4.234521 2.533678 3.305904 1.417750 3.812891 4.008623 4.046079 0.000000 3.470882 4.869290 5.572732 2.602783 3.417148 1.417535 3.038585 4.712451 3.462353 2.439223 0.000000 6.509838 4.632950 2.769623 3.899781 2.478048 4.814541 4.797141 1.408772 2.816215 5.149473 5.743983 0.000000 6.260196 4.774112 4.631721 3.876730 2.472157 4.428366 4.446549 2.799297 1.409212 5.177845 4.756331 2.443482 0.000000 5.165243 6.610817 5.547021 3.846653 4.541033 2.460345 4.992418 5.269871 5.023376 1.411616 2.821917 6.278915 6.071244 0.000000 4.579181 6.271821 6.626730 3.891757 4.623585 2.458212 4.427358 5.824994 4.567481 2.817446 1.412561 6.777554 5.718063 2.442018 0.000000 6.957370 5.114380 4.095546 4.400348 2.861579 5.138266 5.134075 2.432153 2.443273 5.650799 5.760606 1.411674 1.413512 6.634610 6.731023 0.000000 5.326058 7.030370 6.621594 4.383603 5.089345 2.847066 5.245860 6.063879 5.246276 2.448259 2.450932 7.014433 6.312405 1.413983 1.413214 7.124709 0.000000 2.957487 2.940850 2.547682 1.104604 2.152628 2.152286 2.132755 2.649976 3.453807 2.623778 3.428910 4.057385 4.624431 4.019650 4.585416 4.865950 4.826515 0.000000 2.415852 2.403827 5.046536 2.237371 2.857006 2.926740 1.097261 4.110238 2.953185 4.313742 2.905083 5.106004 4.211384 5.332041 4.271062 5.142639 5.319922 3.095295 0.000000 4.622139 4.081365 4.999467 2.754113 2.173567 2.949459 3.036616 3.410249 1.095940 4.076579 2.839187 3.911808 2.167942 4.882065 3.908761 3.432300 4.816434 3.809713 2.527217 0.000000 4.555749 5.290463 3.481988 2.706629 3.342503 2.176678 4.107562 3.664580 4.351768 1.096737 3.433195 4.824729 5.370385 2.175993 3.914180 5.572209 3.440604 2.383190 4.801967 4.631820 0.000000 3.263746 4.521346 5.982405 2.845163 3.568652 2.190701 2.746129 4.966451 3.373280 3.441771 1.096487 5.933188 4.660020 3.917974 2.164332 5.803951 3.434153 3.807681 2.250022 2.530569 4.351412 0.000000 7.322377 5.317580 2.864488 4.766971 3.459343 5.706998 5.682238 2.172578 3.909698 5.879765 6.731948 1.093628 3.441199 7.002200 7.734443 2.184730 7.857091 4.728902 6.084903 5.005245 5.391109 6.974996 0.000000 6.934760 5.543834 5.726555 4.742142 3.458171 5.128788 5.159401 3.894165 2.173459 5.931536 5.191239 3.437547 1.094912 6.675211 6.029007 2.180153 6.721223 5.587587 4.720017 2.492272 6.249410 4.973210 4.351129 0.000000 6.050018 7.462521 5.905972 4.708056 5.324701 3.449237 5.938415 5.846161 5.886799 2.174966 3.917508 6.794972 6.831494 1.095613 3.437137 7.245143 2.180225 4.701671 6.360311 5.852080 2.501471 5.013546 7.396688 7.462651 0.000000 5.140703 6.923153 7.635047 4.774645 5.452046 3.447254 5.079237 6.720909 5.187290 3.913145 2.174868 7.602925 6.269658 3.436647 1.095748 7.405439 2.178494 5.547543 4.725686 4.364679 5.009874 2.481890 8.600327 6.413819 4.345471 0.000000 8.029946 6.056811 4.941543 5.495260 3.956474 6.197698 6.191488 3.424361 3.439807 6.657144 6.766763 2.172286 2.185185 7.572249 7.671789 1.094919 8.041406 5.939707 6.147283 4.341243 6.556515 6.788228 2.513719 2.522244 8.129850 8.298265 0.000000 6.292227 8.114963 7.624735 5.478972 6.143021 3.942625 6.314073 7.083651 6.222147 3.442337 3.444043 7.972190 7.208982 2.182217 2.180929 8.029737 1.095562 5.898870 6.341014 5.753461 4.346842 4.335681 8.792069 7.534814 2.515882 2.512495 8.894561 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3964297 0.2890309 0.2269577</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= 211 211 211 211 211 MxSgAt= 28 MxSgA2= 28.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 9316 NPrTT= 45537 LenC2= 8279 LenP2D= 26215.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 216 RedAO= T EigKep= 7.15D-04 NBF= 216</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 211 211 211 211 211 MxSgAt= 28 MxSgA2= 28.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1918.99141002863</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1919.06351825065</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.072108222014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1919.21651515118</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.152996900527</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1919.21617423731</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000340913861</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1919.25327508847</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.037100851154</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1919.25385220016</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000577111695</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1919.25394730819</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000095108023</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1919.25398496785</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000037659669</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1919.25398591113</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000943272</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1919.25417250191</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000186590780</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1919.25417316497</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000663065</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1919.25417279335</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000371625</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1919.25417331528</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000521934</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1919.25417332088</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005596</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1919.25417332139</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000516</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1919.25417332140</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1919.25417332138</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000019</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1919.25417332</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.913505146548e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.599250437857e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.232744309202e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=279904980.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      161166 IEndB=      161166 NGot=   939524096 MDV=   664728165</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   664728165 LenY=   664681068</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  23436 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">5.01302453e-02 1.12801356e+00 -6.44463710e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="28">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="28">17 17 17 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.037664171 -0.024271312 0.004559645</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.039917617 -0.018293791 0.001034175</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004140480 -0.013860145 0.045177611</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002203368 -0.006672235 0.010020897</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000761471 -0.002768486 0.001310317</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003628217 -0.004240537 0.002925650</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002113841 0.029297073 -0.013574338</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005756304 0.009530256 -0.026339226</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002289025 -0.000452677 -0.003369131</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003067972 0.000151890 0.003967866</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000517834 0.000507841 -0.005011627</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005672952 0.003197129 0.003801904</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000504696 0.003147050 -0.011173982</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002158644 0.006534107 0.008022270</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004744265 -0.000750602 -0.009392701</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007624392 0.005683629 -0.002957550</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008389777 0.005864079 0.000342399</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002103586 0.005219769 -0.014287355</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000997895 -0.002495348 0.010751053</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002540141 -0.000599204 -0.002743060</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002105128 -0.000815262 0.002902832</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000069048 -0.003009424 -0.003962535</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001023116 0.000342473 0.002123690</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000429089 0.001268871 -0.003535947</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001116522 0.002555671 0.003522189</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002928132 -0.000012827 -0.003579176</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003018102 0.002267161 -0.000375030</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004350443 0.002674849 -0.000160840</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.045177611</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010618913</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">-1919.27175463533</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1919.27181706447</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000062429137</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1919.27181713666</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000072189</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1919.27181725393</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000117271</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1919.27181732337</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000069442</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1919.27181732626</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002889</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1919.27181732656</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000298</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1919.27181732665</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000095</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1919.27181732659</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000060</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">-1919.27181733</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">1.912511105983e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.532355201113e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.199948545489e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=279904980.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      161166 IEndB=      161166 NGot=   939524096 MDV=   664728165</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   664728165 LenY=   664681068</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  23436 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="216">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216</array>
                     <array dataType="xsd:string" dictRef="x:label" size="216">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="216">-100.711482 -100.704309 -100.703919 -10.023472 -9.977688 -9.947373 -9.945849 -9.931560 -9.929283 -9.927330 -9.927106 -9.924261 -9.916975 -9.915522 -9.914544 -9.914039 -9.913204 -9.190496 -9.183104 -9.182723 -7.016080 -7.009193 -7.008860 -7.002589 -7.002313 -6.995128 -6.994806 -6.994739 -6.994361 -0.833619 -0.814038 -0.786914 -0.769188 -0.744243 -0.736368 -0.690566 -0.684165 -0.678580 -0.649978 -0.589217 -0.563929 -0.555482 -0.549703 -0.527991 -0.479672 -0.477056 -0.448089 -0.432444 -0.424793 -0.418143 -0.414031 -0.403463 -0.393816 -0.392281 -0.381683 -0.369056 -0.359869 -0.352922 -0.339219 -0.329921 -0.321932 -0.311723 -0.309422 -0.298636 -0.283274 -0.277574 -0.271811 -0.263721 -0.260532 -0.246567 -0.234697 -0.231522 -0.223687 -0.070442 -0.059519 -0.048657 -0.047435 -0.043338 -0.026546 -0.019876 0.064073 0.071990 0.087481 0.092369 0.101496 0.116777 0.118914 0.126219 0.130366 0.133192 0.140438 0.154567 0.163900 0.167683 0.177416 0.196244 0.202405 0.213899 0.223126 0.227338 0.235044 0.249879 0.254001 0.260511 0.271263 0.277180 0.292912 0.296005 0.306878 0.315600 0.322605 0.334307 0.340662 0.343830 0.349497 0.353539 0.361376 0.364349 0.370281 0.375479 0.382367 0.383948 0.390932 0.399914 0.403943 0.415020 0.420736 0.425488 0.432998 0.439284 0.453084 0.475184 0.478952 0.488680 0.501582 0.513324 0.517363 0.529475 0.546321 0.572428 0.596258 0.601537 0.604128 0.610414 0.613099 0.623872 0.650121 0.660011 0.672106 0.677750 0.680521 0.707515 0.713582 0.723945 0.734401 0.757555 0.763910 0.767569 0.799667 0.842638 0.872098 0.882203 0.890839 0.909566 0.918323 0.939611 0.947918 0.965931 0.974085 1.008974 1.014306 1.021902 1.055022 1.075652 1.100328 1.120312 1.130165 1.169874 1.183038 1.197931 1.231401 1.268175 1.326542 1.342180 1.404674 1.479101 1.500159 5.873925 5.880910 5.898020 5.901151 5.905310 5.911049 5.923676 5.928220 5.942134 8.664175 8.741345 8.865495 22.254610 22.365386 22.486930 22.528771 22.544910 22.550062 22.562621 22.632091 22.647630 22.671393 22.680664 22.687406 22.758575 22.782239 217.545813 217.624836 217.772793</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="216">137.016834 137.016969 137.016948 15.959335 15.955500 15.955826 15.954799 15.955411 15.954576 15.955982 15.954164 15.955549 15.954533 15.955627 15.955666 15.956208 15.954719 21.398178 21.398190 21.398202 20.479411 20.479012 20.478950 20.497407 20.497348 20.497466 20.497839 20.497480 20.497918 1.833402 2.101357 1.637654 2.288456 3.112731 1.783971 1.683149 1.612066 1.971494 1.910937 1.692636 1.579506 1.585005 1.572226 1.473975 1.155395 1.045968 1.375692 1.425498 1.460895 1.495972 1.397051 1.523841 1.550007 1.505051 1.225151 1.739465 1.315819 1.267876 1.368935 1.349767 1.370499 1.509418 1.405084 1.731055 2.288053 2.325256 2.402223 2.238666 2.415969 1.318039 1.217881 1.521988 1.424422 1.865457 1.522436 2.329493 1.581768 1.567287 2.348424 2.575774 1.225988 1.676286 1.640919 1.230310 1.331064 1.239534 1.303784 1.144193 1.227628 1.342616 1.247062 1.348695 1.659188 1.463968 1.367273 1.427605 1.304043 1.106460 1.157349 1.121099 1.227825 1.276277 1.356291 1.322438 1.437553 1.377091 1.409208 1.784200 1.387675 1.603295 1.566171 1.513588 1.517917 1.821502 1.956108 1.764444 1.894355 1.959143 1.947840 1.979132 1.735416 1.758299 1.619003 1.914283 1.746842 1.776722 2.187898 1.990284 1.924036 2.230148 1.865179 1.937334 2.119775 1.870488 2.078240 2.232922 2.222890 2.491873 1.811003 2.387826 3.016783 3.040852 2.870398 2.123897 2.535434 2.934631 2.299493 2.401247 2.837645 2.427245 2.722230 2.945021 2.853898 2.820543 2.952756 2.641748 2.934293 2.838832 3.021359 2.737153 2.868148 2.979408 2.888187 2.938131 2.997761 3.007848 2.957780 3.171476 3.328335 3.258303 3.180837 3.163856 3.052977 2.851964 3.187906 2.797437 2.627463 2.769043 2.961409 2.859185 2.974786 2.880648 2.947129 2.857917 2.909510 3.076061 2.949520 16.520600 16.529673 16.536781 16.532966 16.576256 16.531860 16.536862 16.560615 16.513357 34.786439 34.799282 34.884754 57.409926 57.404824 57.401168 57.405268 57.407594 57.406841 57.403795 57.399195 57.393482 57.397389 57.393691 57.396186 57.382675 57.385994 561.742439 561.828719 561.998409</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.912511105983D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1886.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-10T14:34:59.000+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="28">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">Cl Cl Cl 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">0.103097 0.090659 -0.010716 -0.330885 0.706349 0.518834 -0.806568 -0.434907 -0.343148 -0.409414 -0.383218 -0.229547 -0.257369 -0.233153 -0.254162 -0.230614 -0.244173 0.294495 0.316983 0.227339 0.246021 0.240220 0.256195 0.233935 0.230816 0.229767 0.238957 0.234208</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="68">-9.94737 -9.94585 -9.93156 -9.92928 -9.92733 -9.92711 -9.92426 -9.91698 -9.91552 -9.91454 -9.91404 -9.91320 -9.19050 -9.18310 -9.18272 -7.01608 -7.00919 -7.00886 -7.00259 -7.00231 -6.99513 -6.99481 -6.99474 -6.99436 -0.83362 -0.81404 -0.78691 -0.76919 -0.74424 -0.73637 -0.69057 -0.68416 -0.67858 -0.64998 -0.58922 -0.56393 -0.55548 -0.54970 -0.52799 -0.47967 -0.47706 -0.44809 -0.43244 -0.42479 -0.41814 -0.41403 -0.40346 -0.39382 -0.39228 -0.38168 -0.36906 -0.35987 -0.35292 -0.33922 -0.32992 -0.32193 -0.31172 -0.30942 -0.29864 -0.28327 -0.27757 -0.27181 -0.26372 -0.26053 -0.24657 -0.23470 -0.23152 -0.22369</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="143">-0.07044 -0.05952 -0.04866 -0.04744 -0.04334 -0.02655 -0.01988 0.06407 0.07199 0.08748 0.09237 0.10150 0.11678 0.11891 0.12622 0.13037 0.13319 0.14044 0.15457 0.16390 0.16768 0.17742 0.19624 0.20240 0.21390 0.22313 0.22734 0.23504 0.24988 0.25400 0.26051 0.27126 0.27718 0.29291 0.29601 0.30688 0.31560 0.32260 0.33431 0.34066 0.34383 0.34950 0.35354 0.36138 0.36435 0.37028 0.37548 0.38237 0.38395 0.39093 0.39991 0.40394 0.41502 0.42074 0.42549 0.43300 0.43928 0.45308 0.47518 0.47895 0.48868 0.50158 0.51332 0.51736 0.52948 0.54632 0.57243 0.59626 0.60154 0.60413 0.61041 0.61310 0.62387 0.65012 0.66001 0.67211 0.67775 0.68052 0.70752 0.71358 0.72395 0.73440 0.75756 0.76391 0.76757 0.79967 0.84264 0.87210 0.88220 0.89084 0.90957 0.91832 0.93961 0.94792 0.96593 0.97409 1.00897 1.01431 1.02190 1.05502 1.07565 1.10033 1.12031 1.13016 1.16987 1.18304 1.19793 1.23140 1.26817 1.32654 1.34218 1.40467 1.47910 1.50016 5.87392 5.88091 5.89802 5.90115 5.90531 5.91105 5.92368 5.92822 5.94213 8.66417 8.74134 8.86550 22.25461 22.36539 22.48693 22.52877 22.54491 22.55006 22.56262 22.63209 22.64763 22.67139 22.68066 22.68741 22.75858 22.78224 217.54581 217.62484 217.77279</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="216">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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                           <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="216">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="216">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="216">0.74385 1.22400 0.97454 1.01134 1.08989 0.91586 1.79019 1.79504 1.80180 0.22854 0.22805 0.22749 0.76080 0.82369 0.91024 0.69360 0.81146 0.93277 0.74385 1.22400 0.97463 1.01111 1.09052 0.91598 1.78649 1.79766 1.80285 0.22891 0.22788 0.22739 0.71289 0.85681 0.92381 0.62437 0.86601 0.95377 0.74383 1.22401 0.97483 1.00979 1.08834 0.93357 1.80286 1.80030 1.78430 0.22740 0.22772 0.22883 0.92328 0.88949 0.68744 0.96791 0.92415 0.62490 1.17427 0.81392 0.71756 0.65916 0.87054 0.83898 0.93809 0.08643 0.00570 0.22791 1.17439 0.81388 0.75264 0.37204 0.85856 0.82589 0.89644 -0.12059 0.08268 -0.31928 1.17441 0.81394 0.75394 0.40530 0.84692 0.81930 0.90897 -0.07229 0.08248 -0.24559 1.17468 0.81382 0.72524 0.92469 0.69316 0.80425 0.96977 0.13955 0.14521 0.27269 1.17450 0.81380 0.74188 0.76882 0.92343 0.84866 0.75636 0.14002 0.19456 0.00711 1.17437 0.81399 0.75302 0.55239 0.89843 0.81605 0.90143 0.14858 0.16516 0.12642 1.17439 0.81404 0.75282 0.56017 0.87798 0.82130 0.91396 0.14659 0.16720 0.18254 1.17437 0.81403 0.75055 0.55086 0.87632 0.83640 0.90554 0.10455 0.18120 0.17274 1.17438 0.81407 0.75515 0.51667 0.88095 0.81332 0.92155 0.12063 0.14447 0.08106 1.17440 0.81413 0.75476 0.52780 0.87129 0.81459 0.92404 0.04270 0.17916 0.14254 1.17442 0.81414 0.75607 0.52470 0.86609 0.82218 0.91510 0.06979 0.18702 0.09464 1.17441 0.81412 0.75493 0.53248 0.87193 0.81627 0.91666 0.11550 0.13781 0.11403 1.17442 0.81416 0.75642 0.54079 0.89171 0.81800 0.89268 0.13904 0.20461 -0.00099 1.17442 0.81416 0.75558 0.53791 0.88344 0.82457 0.89425 0.16938 0.19087 -0.00438 0.50575 0.20379 0.51100 0.17017 0.51617 0.24911 0.51505 0.24422 0.51838 0.26078 0.51134 0.23040 0.51498 0.25201 0.51564 0.25561 0.51600 0.25672 0.51453 0.24775 0.51557 0.25282</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="28">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">Cl Cl Cl 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">0.036864 0.031069 -0.062957 -0.332567 0.663330 0.512614 -0.663070 -0.369142 -0.349857 -0.410992 -0.366556 -0.222249 -0.245393 -0.224143 -0.248141 -0.230846 -0.240201 0.290465 0.318831 0.234724 0.240735 0.220838 0.258264 0.233012 0.228749 0.227281 0.237726 0.231611</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">-6.24915625e-02 1.37295625e+00 -8.02563306e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.1588 3.4897 -2.0399</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.0453</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-111.4028 -128.1835 -112.1511</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.9663 -0.8706 0.8901</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">5.8430 -10.9377 5.0947 1.9663 -0.8706 0.8901</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-31.2871 164.7064 -54.7176 -10.3125 98.7070 -21.3054 -24.4135 52.5463 -12.2111 -10.3521</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3356.0713 -2458.3173 -1097.8588 12.2007 -57.6771 16.6915 -14.1729 -118.6139 -10.0706 -909.3195 -757.3755 -561.6137 -6.0094 -61.9335 11.7581</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">-1919.2718173</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.173E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.875E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">4.3441481,-8.1319316,3.7877835,1.4618608,-0.6472412,0.6617978</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01[X(C14H11Cl3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.0624916 1.3729562 -0.8025633</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-1.46958076"
                        y3="-3.2855569"
                        z3="-0.07734507">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000005126 -0.000001368 -0.000010040</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000057952 -0.000030188 -0.000001585</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000006085 -0.000021471 0.000014952</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000023305 0.000009328 0.000036240</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000004837 0.000014011 -0.000061923</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000010672 -0.000016309 0.000009876</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000050230 0.000044383 -0.000031494</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000002785 0.000016999 0.000018204</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000012134 0.000002657 0.000055639</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000012734 -0.000009087 -0.000011163</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000010554 0.000009263 0.000002357</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000013023 0.000013932 -0.000041564</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000017309 0.000026737 -0.000029361</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000018274 0.000002222 -0.000006165</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000006787 -0.000009127 -0.000007142</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000013289 -0.000013468 0.000008046</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000006664 -0.000001932 0.000027786</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000017242 0.000001561 -0.000005602</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000005012 -0.000025801 -0.000006410</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000001039 -0.000002207 -0.000008631</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000002155 -0.000009905 0.000005861</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000003276 -0.000004557 -0.000004078</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000002267 0.000001567 0.000012060</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000002342 -0.000000518 0.000002626</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000000825 -0.000009609 0.000010532</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000000675 -0.000000921 0.000001541</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000005282 0.000016197 0.000014565</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000000083 -0.000002388 0.000004873</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="1.56070586"
                        y3="-3.07226481"
                        z3="-0.28859492"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="2.08317556"
                        y3="-0.3010891"
                        z3="2.57832605"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.08173707"
                        y3="-0.86218492"
                        z3="0.29709287"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.11801776"
                        y3="0.03333352"
                        z3="-0.05916159"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.39725275"
                        y3="-0.07407117"
                        z3="0.17029674"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.05185143"
                        y3="-2.15282194"
                        z3="-0.5410898"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.14231578"
                        y3="0.34805946"
                        z3="0.86457668"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.22998138"
                        y3="0.60324259"
                        z3="-1.35565909"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.8298028"
                        y3="0.67948359"
                        z3="1.29059579"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.15989193"
                        y3="-0.01819312"
                        z3="-1.02329645"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.2405081"
                        y3="1.16629476"
                        z3="0.53426691"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.32072077"
                        y3="1.4198605"
                        z3="-1.71524451"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.99306427"
                        y3="1.47611038"
                        z3="1.22082893"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.32679568"
                        y3="0.77465947"
                        z3="-1.09434739"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.33216766"
                        y3="1.70143216"
                        z3="-0.7688255"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.7460475"
                        y3="1.52839062"
                        z3="0.02515716"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.02752031"
                        y3="-1.17277258"
                        z3="1.35148747"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.12806383"
                        y3="-2.00522235"
                        z3="-1.62570433"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.4364578"
                        y3="0.41444298"
                        z3="-2.08761529"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.24947699"
                        y3="0.64209723"
                        z3="2.22046523"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.87055755"
                        y3="-0.608572"
                        z3="-1.90080545"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.00818348"
                        y3="1.37913161"
                        z3="1.28353186"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.37899811"
                        y3="1.83996556"
                        z3="-2.72467398"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.31288164"
                        y3="2.05081689"
                        z3="2.09706873"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.91067978"
                        y3="0.79968013"
                        z3="-2.02123293"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.18426498"
                        y3="2.33566134"
                        z3="-1.03440437"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.65143258"
                        y3="2.14268511"
                        z3="-0.03119475"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">274.50879999999984</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H11Cl3/c15-12-9-5-4-8-11(12)13(14(16)17)10-6-2-1-3-7-10/h1-9,13-14H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,14,15,13,16,10,11,9,12,6,5,8,4,7,3,1,2/E:(2,3)(6,7)(16,17)/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/rA:28ClClClCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s1s2s4;s3s5;s5;s6;s6;s8;s9;s10;s11;s12s13;s14s15;s4;s7;s9;s10;s11;s12;s13;s14;s15;s16;s17;/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-KIMIK2020</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000250384</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Feb-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">78</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H11Cl3)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-1.46958"
                        y3="-3.28556"
                        z3="-0.07735"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="1.56071"
                        y3="-3.07226"
                        z3="-0.2886"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="2.08318"
                        y3="-0.30109"
                        z3="2.57833"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.08174"
                        y3="-0.86219"
                        z3="0.29709"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.11802"
                        y3="0.03333"
                        z3="-0.05916"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.39725"
                        y3="-0.07407"
                        z3="0.1703"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.05185"
                        y3="-2.15282"
                        z3="-0.54109"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.14232"
                        y3="0.34806"
                        z3="0.86458"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.22998"
                        y3="0.60324"
                        z3="-1.35566"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.8298"
                        y3="0.67948"
                        z3="1.2906"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.15989"
                        y3="-0.01819"
                        z3="-1.0233"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.24051"
                        y3="1.1663"
                        z3="0.53427"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.32072"
                        y3="1.41986"
                        z3="-1.71525"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.99306"
                        y3="1.47611"
                        z3="1.22083"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.3268"
                        y3="0.77466"
                        z3="-1.09435"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.33217"
                        y3="1.70143"
                        z3="-0.76883"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.74605"
                        y3="1.52839"
                        z3="0.02516"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.02752"
                        y3="-1.17277"
                        z3="1.35149"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.12806"
                        y3="-2.00522"
                        z3="-1.6257"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.43646"
                        y3="0.41444"
                        z3="-2.08761"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.24948"
                        y3="0.6421"
                        z3="2.22046"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.87056"
                        y3="-0.60857"
                        z3="-1.90081"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.00818"
                        y3="1.37913"
                        z3="1.28353"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.3790"
                        y3="1.83997"
                        z3="-2.72467"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.31288"
                        y3="2.05082"
                        z3="2.09707"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.91068"
                        y3="0.79968"
                        z3="-2.02123"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.18426"
                        y3="2.33566"
                        z3="-1.0344"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.65143"
                        y3="2.14269"
                        z3="-0.0312"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
               </bondArray>
               <formula concise="C14H11Cl3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">274.50879999999984</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/C14H11Cl3/c15-12-9-5-4-8-11(12)13(14(16)17)10-6-2-1-3-7-10/h1-9,13-14H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,14,15,13,16,10,11,9,12,6,5,8,4,7,3,1,2/E:(2,3)(6,7)(16,17)/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/rA:28ClClClCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s1s2s4;s3s5;s5;s6;s6;s8;s9;s10;s11;s12s13;s14s15;s4;s7;s9;s10;s11;s12;s13;s14;s15;s16;s17;/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-20548.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=000250384-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000250384</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">35 35 35 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">34.9688527 34.9688527 34.9688527 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">3 3 3 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000212 0.000063 0.057144 0.021732</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">-6.138719e-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">1500.6236702459</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">216</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">488</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">216</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">73</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">73</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-1.469581"
                                 y3="-3.285557"
                                 z3="-0.077345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="1.560706"
                                 y3="-3.072265"
                                 z3="-0.288595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="2.083176"
                                 y3="-0.301089"
                                 z3="2.578326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.081737"
                                 y3="-0.862185"
                                 z3="0.297093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.118018"
                                 y3="0.033334"
                                 z3="-0.059162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.397253"
                                 y3="-0.074071"
                                 z3="0.170297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.051851"
                                 y3="-2.152822"
                                 z3="-0.54109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.142316"
                                 y3="0.348059"
                                 z3="0.864577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.229981"
                                 y3="0.603243"
                                 z3="-1.355659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.829803"
                                 y3="0.679484"
                                 z3="1.290596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.159892"
                                 y3="-0.018193"
                                 z3="-1.023296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.240508"
                                 y3="1.166295"
                                 z3="0.534267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.320721"
                                 y3="1.41986"
                                 z3="-1.715245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.993064"
                                 y3="1.47611"
                                 z3="1.220829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.326796"
                                 y3="0.774659"
                                 z3="-1.094347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.332168"
                                 y3="1.701432"
                                 z3="-0.768826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.746048"
                                 y3="1.528391"
                                 z3="0.025157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.02752"
                                 y3="-1.172773"
                                 z3="1.351487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.128064"
                                 y3="-2.005222"
                                 z3="-1.625704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.436458"
                                 y3="0.414443"
                                 z3="-2.087615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.249477"
                                 y3="0.642097"
                                 z3="2.220465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.870558"
                                 y3="-0.608572"
                                 z3="-1.900805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.008183"
                                 y3="1.379132"
                                 z3="1.283532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.378998"
                                 y3="1.839966"
                                 z3="-2.724674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.312882"
                                 y3="2.050817"
                                 z3="2.097069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.91068"
                                 y3="0.79968"
                                 z3="-2.021233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.184265"
                                 y3="2.335661"
                                 z3="-1.034404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.651433"
                                 y3="2.142685"
                                 z3="-0.031195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                        </bondArray>
                        <formula concise="C14H11Cl3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">274.50879999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H11Cl3/c15-12-9-5-4-8-11(12)13(14(16)17)10-6-2-1-3-7-10/h1-9,13-14H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,14,15,13,16,10,11,9,12,6,5,8,4,7,3,1,2/E:(2,3)(6,7)(16,17)/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/rA:28ClClClCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s1s2s4;s3s5;s5;s6;s6;s8;s9;s10;s11;s12s13;s14s15;s4;s7;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 3.045121 0.000000 5.346187 4.021396 0.000000 2.817631 2.815156 3.194636 0.000000 4.208448 3.145371 2.828376 1.538923 0.000000 3.221832 4.236658 4.238340 1.538760 2.527998 0.000000 1.872994 1.873358 4.209277 1.539217 2.525891 2.576312 0.000000 5.209240 3.656049 1.833528 2.594830 1.414755 3.631634 3.611741 0.000000 4.903518 3.841531 4.125772 2.568983 1.420646 3.112821 3.146825 2.413902 0.000000 4.209819 5.297642 4.234522 2.533678 3.305905 1.417750 3.812892 4.008624 4.046079 0.000000 3.470882 4.869291 5.572732 2.602783 3.417148 1.417535 3.038585 4.712451 3.462353 2.439223 0.000000 6.509838 4.632950 2.769623 3.899781 2.478048 4.814541 4.797141 1.408773 2.816215 5.149473 5.743982 0.000000 6.260196 4.774111 4.631722 3.876730 2.472157 4.428366 4.446549 2.799298 1.409212 5.177846 4.756331 2.443483 0.000000 5.165242 6.610817 5.547021 3.846653 4.541032 2.460344 4.992418 5.269871 5.023375 1.411615 2.821917 6.278915 6.071244 0.000000 4.579181 6.271821 6.626731 3.891757 4.623585 2.458211 4.427358 5.824994 4.567481 2.817446 1.412561 6.777554 5.718063 2.442018 0.000000 6.957370 5.114380 4.095546 4.400348 2.861579 5.138267 5.134075 2.432154 2.443273 5.650800 5.760607 1.411674 1.413512 6.634611 6.731023 0.000000 5.326059 7.030371 6.621595 4.383603 5.089346 2.847067 5.245861 6.063880 5.246276 2.448259 2.450932 7.014433 6.312406 1.413984 1.413214 7.124710 0.000000 2.957487 2.940850 2.547683 1.104603 2.152629 2.152286 2.132755 2.649976 3.453807 2.623778 3.428910 4.057386 4.624431 4.019649 4.585415 4.865951 4.826516 0.000000 2.415852 2.403827 5.046535 2.237371 2.857006 2.926740 1.097261 4.110238 2.953185 4.313742 2.905083 5.106004 4.211384 5.332040 4.271061 5.142638 5.319922 3.095294 0.000000 4.622139 4.081365 4.999467 2.754113 2.173566 2.949459 3.036616 3.410249 1.095940 4.076579 2.839187 3.911808 2.167941 4.882065 3.908762 3.432300 4.816435 3.809712 2.527217 0.000000 4.555748 5.290463 3.481988 2.706629 3.342503 2.176677 4.107562 3.664581 4.351768 1.096737 3.433194 4.824729 5.370386 2.175993 3.914180 5.572210 3.440605 2.383191 4.801966 4.631820 0.000000 3.263746 4.521347 5.982405 2.845164 3.568652 2.190701 2.746130 4.966451 3.373281 3.441771 1.096487 5.933188 4.660020 3.917974 2.164332 5.803951 3.434152 3.807680 2.250022 2.530569 4.351411 0.000000 7.322377 5.317580 2.864487 4.766971 3.459343 5.706998 5.682237 2.172578 3.909698 5.879765 6.731948 1.093628 3.441199 7.002199 7.734443 2.184730 7.857091 4.728902 6.084903 5.005245 5.391109 6.974996 0.000000 6.934760 5.543834 5.726555 4.742142 3.458171 5.128788 5.159401 3.894166 2.173459 5.931536 5.191239 3.437547 1.094912 6.675211 6.029007 2.180153 6.721223 5.587587 4.720018 2.492272 6.249410 4.973211 4.351129 0.000000 6.050018 7.462521 5.905973 4.708056 5.324701 3.449237 5.938416 5.846162 5.886799 2.174966 3.917508 6.794972 6.831495 1.095613 3.437137 7.245144 2.180225 4.701671 6.360311 5.852081 2.501471 5.013546 7.396688 7.462651 0.000000 5.140703 6.923154 7.635047 4.774645 5.452047 3.447254 5.079237 6.720909 5.187289 3.913145 2.174869 7.602926 6.269658 3.436647 1.095748 7.405439 2.178494 5.547543 4.725685 4.364679 5.009874 2.481889 8.600327 6.413819 4.345471 0.000000 8.029946 6.056811 4.941543 5.495259 3.956473 6.197698 6.191487 3.424361 3.439807 6.657144 6.766763 2.172285 2.185185 7.572249 7.671790 1.094919 8.041407 5.939707 6.147283 4.341243 6.556515 6.788228 2.513718 2.522244 8.129851 8.298265 0.000000 6.292227 8.114963 7.624735 5.478972 6.143021 3.942625 6.314074 7.083651 6.222147 3.442337 3.444043 7.972190 7.208983 2.182218 2.180929 8.029738 1.095561 5.898870 6.341014 5.753461 4.346843 4.335680 8.792069 7.534814 2.515883 2.512495 8.894562 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H11Cl3</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="1.660147"
                                 y3="2.811218"
                                 z3="0.060947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-1.339067"
                                 y3="2.665157"
                                 z3="-0.445155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="-2.174303"
                                 y3="-0.213468"
                                 z3="2.235801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.20648"
                                 y3="0.401326"
                                 z3="0.196291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.967231"
                                 y3="-0.455258"
                                 z3="-0.310613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.516038"
                                 y3="-0.405857"
                                 z3="0.160253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.276145"
                                 y3="1.726368"
                                 z3="-0.583836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.079573"
                                 y3="-0.788801"
                                 z3="0.497456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.963663"
                                 y3="-0.967951"
                                 z3="-1.635516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.82837"
                                 y3="-1.213965"
                                 z3="1.282494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.388075"
                                 y3="-0.426167"
                                 z3="-0.957129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.153501"
                                 y3="-1.571223"
                                 z3="0.029338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.027359"
                                 y3="-1.747668"
                                 z3="-2.131976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.980817"
                                 y3="-2.029125"
                                 z3="1.288399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.544328"
                                 y3="-1.237573"
                                 z3="-0.951992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.128572"
                                 y3="-2.049293"
                                 z3="-1.298688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.843497"
                                 y3="-2.045569"
                                 z3="0.168192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.001892"
                                 y3="0.669387"
                                 z3="1.248164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.453186"
                                 y3="1.623024"
                                 z3="-1.661777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.101206"
                                 y3="-0.763828"
                                 z3="-2.280175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.16266"
                                 y3="-1.204545"
                                 z3="2.15403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.192676"
                                 y3="0.205993"
                                 z3="-1.831473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.992245"
                                 y3="-1.80058"
                                 z3="0.692607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.995464"
                                 y3="-2.123806"
                                 z3="-3.159758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.206915"
                                 y3="-2.646161"
                                 z3="2.165048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.213482"
                                 y3="-1.234833"
                                 z3="-1.819684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.960947"
                                 y3="-2.655343"
                                 z3="-1.671114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.740748"
                                 y3="-2.674209"
                                 z3="0.170998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                        </bondArray>
                        <formula concise="C14H11Cl3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">274.50879999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H11Cl3/c15-12-9-5-4-8-11(12)13(14(16)17)10-6-2-1-3-7-10/h1-9,13-14H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,14,15,13,16,10,11,9,12,6,5,8,4,7,3,1,2/E:(2,3)(6,7)(16,17)/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/rA:28ClClClCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s1s2s4;s3s5;s5;s6;s6;s8;s9;s10;s11;s12s13;s14s15;s4;s7;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3964297 0.2890308 0.2269577</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 9316 NPrTT= 45537 LenC2= 8279 LenP2D= 26215.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 216 RedAO= T EigKep= 7.15D-04 NBF= 216</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 211 211 211 211 211 MxSgAt= 28 MxSgA2= 28.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1919.03745262468</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1919.09082424563</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.053371620956</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1919.23094774340</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.140123497767</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1919.23510280245</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004155059050</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1919.27062693828</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.035524135833</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1919.27147874963</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000851811350</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1919.27155467834</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000075928707</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1919.27161763902</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000062960679</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1919.27161853576</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000896747</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1919.27184399268</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000225456920</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1919.27184454801</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000555323</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1919.27184427384</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000274166</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1919.27184478817</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000514327</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1919.27184479641</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008240</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1919.27184479795</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001540</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1919.27184479799</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000045</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1919.27184479805</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000054</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">-1919.27184480</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.912511016558e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.532355082756e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.199948551155e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=279905332.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      161518 IEndB=      161518 NGot=   939524096 MDV=   664727813</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   664727813 LenY=   664680716</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  23436 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    28.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     29 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=1111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523596 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=279752319.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 0 Test12= 1.20D-14 1.15D-09 XBig12= 3.60D+02 8.28D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 84 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 1 Test12= 1.20D-14 1.15D-09 XBig12= 5.56D+01 1.26D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 2 Test12= 1.20D-14 1.15D-09 XBig12= 4.25D-01 8.89D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 3 Test12= 1.20D-14 1.15D-09 XBig12= 2.80D-04 1.57D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">71 vectors produced by pass 4 Test12= 1.20D-14 1.15D-09 XBig12= 7.48D-08 2.30D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">10 vectors produced by pass 5 Test12= 1.20D-14 1.15D-09 XBig12= 8.39D-12 2.06D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.20D-14 1.15D-09 XBig12= 1.82D-15 3.02D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 420 with 87 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 170.71 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">207.698 -0.438 142.168 -3.334 6.650 162.264</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">367.649 1.516 238.789 -27.753 14.967 346.269</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">PT1953.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-10T14:43:16.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="73">-100.71147 -100.70431 -100.70392 -10.02348 -9.97768 -9.94738 -9.94585 -9.93157 -9.92928 -9.92732 -9.92709 -9.92426 -9.91698 -9.91553 -9.91454 -9.91404 -9.91321 -9.19049 -9.18310 -9.18273 -7.01607 -7.00919 -7.00886 -7.00258 -7.00230 -6.99513 -6.99481 -6.99474 -6.99436 -0.83362 -0.81404 -0.78692 -0.76918 -0.74425 -0.73637 -0.69057 -0.68417 -0.67858 -0.64998 -0.58922 -0.56393 -0.55548 -0.54970 -0.52799 -0.47967 -0.47706 -0.44809 -0.43244 -0.42479 -0.41815 -0.41403 -0.40346 -0.39381 -0.39228 -0.38168 -0.36906 -0.35987 -0.35292 -0.33922 -0.32992 -0.32193 -0.31172 -0.30942 -0.29863 -0.28327 -0.27757 -0.27182 -0.26373 -0.26053 -0.24657 -0.23470 -0.23152 -0.22369</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="143">-0.07044 -0.05952 -0.04866 -0.04744 -0.04334 -0.02654 -0.01988 0.06407 0.07199 0.08749 0.09236 0.10151 0.11678 0.11891 0.12622 0.13036 0.13320 0.14044 0.15458 0.16390 0.16769 0.17743 0.19624 0.20241 0.21391 0.22315 0.22734 0.23504 0.24989 0.25405 0.26050 0.27127 0.27718 0.29291 0.29598 0.30690 0.31560 0.32260 0.33432 0.34066 0.34385 0.34950 0.35354 0.36137 0.36435 0.37028 0.37550 0.38242 0.38394 0.39096 0.39993 0.40395 0.41503 0.42069 0.42550 0.43296 0.43928 0.45307 0.47517 0.47896 0.48868 0.50159 0.51334 0.51734 0.52946 0.54631 0.57241 0.59626 0.60154 0.60410 0.61038 0.61308 0.62386 0.65009 0.66000 0.67208 0.67779 0.68053 0.70750 0.71357 0.72394 0.73439 0.75755 0.76390 0.76756 0.79967 0.84262 0.87208 0.88220 0.89082 0.90956 0.91833 0.93962 0.94793 0.96590 0.97406 1.00894 1.01433 1.02191 1.05505 1.07566 1.10032 1.12031 1.13019 1.16988 1.18304 1.19794 1.23142 1.26819 1.32655 1.34219 1.40468 1.47909 1.50018 5.87395 5.88092 5.89804 5.90115 5.90531 5.91104 5.92366 5.92819 5.94216 8.66417 8.74134 8.86550 22.25461 22.36539 22.48692 22.52877 22.54491 22.55006 22.56263 22.63209 22.64764 22.67140 22.68066 22.68740 22.75858 22.78224 217.54581 217.62483 217.77280</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="28">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="28">Cl Cl Cl 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="28">0.036841 0.031078 -0.062993 -0.332500 0.663344 0.512555 -0.663190 -0.369106 -0.349921 -0.410950 -0.366545 -0.222144 -0.245404 -0.224162 -0.248204 -0.230884 -0.240156 0.290442 0.318908 0.234775 0.240699 0.220853 0.258240 0.233011 0.228769 0.227305 0.237740 0.231598</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="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="17">Cl Cl Cl C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="17">0.036841 0.031078 -0.062993 -0.042057 0.663344 0.512555 -0.344282 -0.369106 -0.115146 -0.170251 -0.145693 0.036097 -0.012393 0.004608 -0.020900 0.006856 -0.008558</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">1.18024830e-01 -1.33895357e+00 -8.52204459e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.07697957e+02 -4.37742404e-01 1.42168132e+02 -3.33403992e+00 6.64998372e+00 1.62264326e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-6.2122 -0.0019 -0.0012 0.0009 3.0540 11.7199 24.8576 36.2216 43.7411</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="78">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="78">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="78">24.7588 36.1603 43.7174 56.7343 77.4302 103.6150 140.9110 185.2028 217.2682 220.5322 229.5725 273.7340 300.7591 356.0721 391.7870 401.3981 432.4469 454.3136 487.5996 522.2627 584.1988 611.1904 617.5671 657.7272 697.0277 703.4021 712.8338 737.2946 756.6824 765.4038 822.0897 850.4250 855.0641 870.5900 924.1366 946.3782 977.0340 985.5679 990.2427 997.2053 1013.5336 1027.5146 1040.4765 1054.3620 1092.7331 1125.3832 1173.3096 1174.7705 1187.2478 1188.9236 1193.9471 1203.7069 1213.1471 1246.6746 1290.5400 1322.9841 1356.8877 1379.9216 1385.8328 1426.3135 1443.0960 1461.3737 1485.2673 1576.8016 1595.0352 1602.9376 1613.6213 3044.6751 3117.8854 3123.4625 3125.3733 3130.7495 3136.6635 3144.7867 3148.2922 3161.4883 3165.9289 3177.0782</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="78">7.2598 4.9357 15.7512 5.5134 7.4101 8.7201 5.1391 10.4071 6.3318 7.3997 7.3488 5.4676 13.0924 5.7661 9.5493 2.8028 4.1441 3.5307 3.8068 4.3808 6.6952 5.2679 6.1541 6.8127 6.2308 1.7599 5.1801 2.8968 1.7941 1.7443 3.2289 1.3396 1.8120 2.2598 1.4703 1.3978 1.4032 1.3367 5.9276 1.3198 6.7367 2.5341 2.2379 3.2780 1.8265 1.7656 1.0827 1.0573 1.1776 2.2364 1.1562 1.8713 1.1811 1.7276 1.4245 1.3335 1.3950 4.7223 4.9238 2.1312 2.1451 2.4259 2.2302 6.0581 5.9856 6.9287 6.0785 1.0830 1.0873 1.0872 1.0882 1.0867 1.0911 1.0897 1.0959 1.0950 1.1015 1.0995</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="78">0.0026 0.0038 0.0177 0.0105 0.0262 0.0552 0.0601 0.2103 0.1761 0.2120 0.2282 0.2414 0.6978 0.4307 0.8636 0.2661 0.4566 0.4294 0.5333 0.7040 1.3463 1.1594 1.3829 1.7364 1.7836 0.5130 1.5508 0.9278 0.6052 0.6021 1.2857 0.5708 0.7806 1.0091 0.7398 0.7376 0.7892 0.7650 3.4246 0.7733 4.0773 1.5763 1.4275 2.1471 1.2850 1.3175 0.8782 0.8597 0.9780 1.8626 0.9711 1.5975 1.0242 1.5820 1.3978 1.3751 1.5133 5.2980 5.5715 2.5544 2.6320 3.0524 2.8986 8.8744 8.9722 10.4890 9.3250 5.9153 6.2279 6.2492 6.2625 6.2758 6.3246 6.3493 6.4001 6.4484 6.5050 6.5386</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="78">0.1886 0.0496 0.2071 0.6586 0.0429 0.1950 0.3444 0.8637 0.5397 2.2430 1.3958 2.1662 0.1445 2.7736 6.9956 0.3274 3.1946 16.0135 7.6718 0.4173 51.8016 33.3407 4.9432 29.5094 56.8727 40.6096 24.7532 55.2237 65.2714 29.5820 4.6176 0.5021 3.3071 4.0790 2.6191 0.9241 0.1627 0.0851 1.8854 0.0987 44.1376 5.1698 5.0194 7.7360 16.9173 4.8541 1.3621 0.0297 6.9010 0.6814 4.7463 0.5508 9.4170 6.5937 7.0333 8.5769 4.0844 0.2949 0.5095 18.5510 8.3630 35.5833 18.7251 7.7681 1.9994 1.9471 6.4683 4.5774 10.9165 2.0328 4.0150 2.8753 11.0308 6.6875 34.3490 13.8980 23.2593 12.3008</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="28">17 17 17 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</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="6552">-0.03 0.00 0.05 -0.03 -0.07 0.08 -0.13 0.24 -0.07 0.03 -0.04 0.03 0.03 -0.05 0.04 0.04 -0.02 -0.02 -0.01 -0.03 0.05 -0.04 0.07 -0.01 0.10 -0.17 0.09 0.01 -0.15 -0.11 0.08 0.11 0.00 -0.04 0.08 -0.01 0.11 -0.17 0.08 0.02 -0.15 -0.16 0.09 0.11 -0.05 0.04 -0.05 0.03 0.05 -0.01 -0.13 0.05 -0.07 0.04 -0.02 -0.01 0.05 0.16 -0.27 0.13 -0.02 -0.26 -0.13 0.11 0.21 0.07 -0.09 0.17 -0.05 0.16 -0.26 0.12 -0.01 -0.25 -0.22 0.11 0.22 -0.03 0.04 -0.05 0.03 0.06 -0.01 -0.18 0.03 -0.08 0.02 0.01 -0.01 0.11 -0.08 0.04 -0.05 -0.01 -0.06 0.00 -0.01 -0.04 -0.01 0.01 -0.02 -0.01 -0.01 -0.04 0.03 -0.05 0.01 -0.04 0.00 -0.05 -0.01 0.16 0.15 0.07 -0.10 -0.14 -0.09 -0.07 0.05 -0.06 -0.02 -0.02 -0.03 0.21 0.21 0.08 -0.06 -0.08 -0.09 -0.05 0.03 -0.05 0.10 0.10 0.00 -0.01 -0.08 0.01 -0.05 -0.01 0.03 0.02 -0.09 0.01 0.25 0.25 0.14 -0.22 -0.27 -0.16 -0.09 0.09 -0.08 0.00 -0.03 -0.02 0.33 0.35 0.15 -0.14 -0.17 -0.16 -0.06 0.06 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                        z3="1.220829"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.326796"
                        y3="0.774659"
                        z3="-1.094347"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.332168"
                        y3="1.701432"
                        z3="-0.768826"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.746048"
                        y3="1.528391"
                        z3="0.025157"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.02752"
                        y3="-1.172773"
                        z3="1.351487"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.128064"
                        y3="-2.005222"
                        z3="-1.625704"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.436458"
                        y3="0.414443"
                        z3="-2.087615"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.249477"
                        y3="0.642097"
                        z3="2.220465"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.870558"
                        y3="-0.608572"
                        z3="-1.900805"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.008183"
                        y3="1.379132"
                        z3="1.283532"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.378998"
                        y3="1.839966"
                        z3="-2.724674"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.312882"
                        y3="2.050817"
                        z3="2.097069"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.91068"
                        y3="0.79968"
                        z3="-2.021233"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.184265"
                        y3="2.335661"
                        z3="-1.034404"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.651433"
                        y3="2.142685"
                        z3="-0.031195"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">274.50879999999984</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H11Cl3/c15-12-9-5-4-8-11(12)13(14(16)17)10-6-2-1-3-7-10/h1-9,13-14H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,14,15,13,16,10,11,9,12,6,5,8,4,7,3,1,2/E:(2,3)(6,7)(16,17)/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/rA:28ClClClCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s1s2s4;s3s5;s5;s6;s6;s8;s9;s10;s11;s12s13;s14s15;s4;s7;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
