<?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-KIMIK2021</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000231810</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="1.82434"
                        y3="2.67521"
                        z3="0.55139"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="1.82391"
                        y3="-2.67543"
                        z3="0.54932"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="4.85786"
                        y3="-2.68659"
                        z3="-0.25546"/>
                  <atom elementType="Cl"
                        id="a4"
                        x3="4.85829"
                        y3="2.68652"
                        z3="-0.25337"/>
                  <atom elementType="Cl"
                        id="a5"
                        x3="6.34619"
                        y3="0.0000"
                        z3="-0.64952"/>
                  <atom elementType="Cl"
                        id="a6"
                        x3="-6.53323"
                        y3="-0.00063"
                        z3="1.69128"/>
                  <atom elementType="Cl"
                        id="a7"
                        x3="-7.03096"
                        y3="0.00057"
                        z3="-1.37892"/>
                  <atom elementType="O"
                        id="a8"
                        x3="0.71022"
                        y3="-0.00019"
                        z3="0.98722"/>
                  <atom elementType="O"
                        id="a9"
                        x3="-0.15186"
                        y3="0.00064"
                        z3="-1.15755"/>
                  <atom elementType="N"
                        id="a10"
                        x3="-1.51092"
                        y3="-0.00006"
                        z3="0.78264"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.0133"
                        y3="-0.00011"
                        z3="0.50963"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.8259"
                        y3="0.00011"
                        z3="0.21878"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.67403"
                        y3="1.22484"
                        z3="0.32642"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.67384"
                        y3="-1.22501"
                        z3="0.32547"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.02882"
                        y3="-1.21892"
                        z3="-0.03354"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.02901"
                        y3="1.21881"
                        z3="-0.03259"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.70254"
                        y3="-0.00004"
                        z3="-0.2121"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.90804"
                        y3="-0.0003"
                        z3="1.12267"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.04561"
                        y3="0.00065"
                        z3="-1.17123"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-0.33912"
                        y3="0.00025"
                        z3="0.0292"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-5.20413"
                        y3="-0.00014"
                        z3="0.60909"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.35039"
                        y3="0.0008"
                        z3="-1.6615"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-5.43159"
                        y3="0.0004"
                        z3="-0.77288"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.42582"
                        y3="-0.00044"
                        z3="1.80668"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.75061"
                        y3="-0.00073"
                        z3="2.20125"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.20169"
                        y3="0.00097"
                        z3="-1.87207"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.53069"
                        y3="0.00122"
                        z3="-2.73988"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a25" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a26" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a27" order="S"/>
               </bondArray>
               <formula concise="C13H4Cl7NO2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">450.31559999999985</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/C13H4Cl7NO2/c14-5-2-1-4(3-6(5)15)21-13(22)23-12-10(19)8(17)7(16)9(18)11(12)20/h1-3,21H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,22,18,12,23,21,17,15,16,14,13,11,20,7,6,5,3,4,2,1,10,9,8/E:(8,9)(10,11)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,22.1/rA:27ClClClClClClClOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;;;;;s8;s10;s1s11;s2s11;s3s14;s4s13;s5s15s16;s12;s12;s8s9s10;s6s18;s19;s7s21s22;s10;s18;s19;s22;/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-9972.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=000231810.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">000231810</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">35 35 35 35 35 35 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">3 3 3 3 3 3 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">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="28">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">1 2 3 4 5 6 7 8 8 9 10 10 10 11 11 12 12 13 14 15 16 18 18 19 19 21 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">13 14 15 16 17 21 23 11 20 20 12 20 24 13 14 18 19 16 15 17 17 21 25 22 26 23 23 27</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="28">1.6959 1.6959 1.7002 1.7002 1.7009 1.714 1.7103 1.3878 1.4209 1.2014 1.4308 1.3931 1.0276 1.4038 1.4038 1.41 1.4073 1.4017 1.4017 1.4041 1.4041 1.3941 1.09 1.3939 1.097 1.4006 1.3995 1.0933</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="43">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">11 12 12 20 8 8 13 10 10 18 1 1 11 2 2 11 3 3 14 4 4 13 5 5 15 12 12 21 12 12 22 8 8 9 6 6 18 19 19 23 7 7 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">8 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="43">20 20 24 24 13 14 14 18 19 19 11 16 16 11 15 15 14 17 17 13 17 17 15 16 16 21 25 25 22 26 26 9 10 10 18 23 23 23 27 27 21 22 22</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="43">117.4765 124.0508 117.9602 117.989 119.1366 119.1367 121.5211 116.9194 122.1913 120.8893 119.5459 121.4639 118.9892 119.5459 121.4639 118.9892 120.0677 119.921 120.0112 120.0678 119.921 120.0112 119.7633 119.7632 120.4734 118.5128 121.5669 119.9202 119.5754 120.7264 119.6981 123.4286 104.8651 131.7063 119.2306 119.8065 120.9629 119.9901 120.0851 119.9248 120.0999 119.8307 120.0694</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="60">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">20 20 11 11 20 20 24 24 12 12 24 24 8 8 14 14 8 8 13 13 10 10 19 19 10 10 18 18 1 1 11 11 2 2 11 11 3 3 14 14 4 4 13 13 12 12 25 25 12 12 26 26 6 6 18 18 19 19 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">11 11 20 20 12 12 12 12 20 20 20 20 13 13 13 13 14 14 14 14 18 18 18 18 19 19 19 19 16 16 16 16 15 15 15 15 17 17 17 17 17 17 17 17 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="60">13 14 9 10 18 19 18 19 8 9 8 9 1 16 1 16 2 15 2 15 21 25 21 25 22 26 22 26 4 17 4 17 3 17 3 17 5 16 5 16 5 15 5 15 6 23 6 23 23 27 23 27 7 22 7 22 7 21 7 21</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="60">92.5663 -92.5643 0.0023 179.9951 179.998 -0.0021 -0.0013 179.9986 -179.9952 -0.0032 0.0041 179.996 -5.7016 173.9448 179.5558 -0.7978 5.7015 -173.9448 -179.5559 0.7978 179.9997 -0.0006 -0.0002 179.9996 -179.9998 0.0003 0.0 -179.9999 -0.0334 -179.9458 -179.6727 0.4149 0.0336 179.9459 179.6728 -0.4148 -0.0153 179.9631 -179.9277 0.0507 0.0152 -179.9632 179.9277 -0.0507 180.0 0.0003 0.0002 -179.9995 0.0001 -179.9999 -180.0 0.0 -0.0001 -179.9999 179.9996 -0.0002 -179.9998 0.0 0.0002 180.0</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">141</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">162</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">27</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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= 15225 NPrTT= 72878 LenC2= 10834 LenP2D= 31803.</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= 294 RedAO= T EigKep= 1.53D-04 NBF= 294</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294</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 5 out of a maximum of 141</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="75">0.01285 0.01416 0.01528 0.01676 0.01772 0.01783 0.01853 0.01993 0.02014 0.02035 0.02037 0.02045 0.02046 0.02052 0.02053 0.02055 0.02056 0.02058 0.02077 0.02088 0.02109 0.02114 0.02130 0.02138 0.15831 0.15994 0.16002 0.16006 0.18004 0.22597 0.23146 0.23620 0.24624 0.24820 0.24946 0.24999 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25074 0.25475 0.26636 0.32065 0.34193 0.34409 0.34434 0.34792 0.35061 0.35813 0.35868 0.35933 0.36384 0.41222 0.41463 0.41703 0.41841 0.41969 0.43149 0.44145 0.44787 0.44972 0.45103 0.45159 0.45607 0.46030 0.46282 0.47122 0.48123 0.51946 1.01697</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.98395488D-06.</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">0.00200169 0.00000267 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000095 0.00000022 0.00000022</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="131">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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="131">3.39177 3.39176 3.39391 3.39391 3.39441 3.41873 3.41610 2.65370 2.74176 2.35152 2.68671 2.59853 1.93292 2.66891 2.66891 2.67904 2.68190 2.66911 2.66911 2.67651 2.67651 2.65753 2.06976 2.66111 2.06226 2.66750 2.66464 2.06711 2.04291 2.21583 2.05668 2.01067 2.09342 2.09342 2.09451 2.04418 2.14609 2.09292 2.06896 2.11677 2.09745 2.06896 2.11678 2.09745 2.09431 2.09896 2.08991 2.09431 2.09896 2.08991 2.09303 2.09303 2.09712 2.09393 2.11149 2.07776 2.08166 2.09989 2.10164 2.15971 1.85002 2.27345 2.06302 2.11784 2.10232 2.11315 2.09176 2.07827 2.12108 2.07971 2.08239 1.60321 -1.60326 -0.00017 -3.14120 -3.14157 0.00003 -0.00002 3.14158 3.14125 0.00028 -0.00030 -3.14127 -0.07199 3.07151 3.13452 -0.00517 0.07198 -3.07150 -3.13452 0.00518 -3.14158 0.00001 0.00000 -3.14159 3.14158 -0.00001 0.00000 3.14159 0.00439 -3.13844 -3.13916 0.00120 -0.00437 3.13844 3.13916 -0.00120 -0.00073 3.14004 3.13963 -0.00278 0.00073 -3.14005 -3.13963 0.00278 3.14159 0.00000 0.00000 -3.14159 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 -3.14159 0.00000 0.00000 -3.14159</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="131">0.00015 0.00015 -0.00025 -0.00025 -0.00029 -0.00002 0.00000 -0.00042 0.00039 -0.00058 0.00014 -0.00034 -0.00006 0.00013 0.00013 0.00001 -0.00013 -0.00011 -0.00011 0.00001 0.00002 0.00012 -0.00004 0.00004 0.00003 -0.00038 0.00013 -0.00005 -0.00001 -0.00017 0.00008 0.00009 0.00013 0.00014 -0.00027 0.00009 -0.00019 0.00010 -0.00014 -0.00003 0.00017 -0.00014 -0.00003 0.00017 0.00005 -0.00003 -0.00003 0.00005 -0.00003 -0.00003 0.00000 0.00000 -0.00001 -0.00016 0.00007 0.00009 0.00002 -0.00006 0.00004 0.00002 -0.00006 0.00004 -0.00001 -0.00008 0.00009 -0.00014 0.00005 0.00009 -0.00010 0.00000 0.00009 0.00002 -0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00002 -0.00002 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00002 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</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="131">0.00003 0.00003 -0.00009 -0.00009 -0.00010 -0.00003 -0.00002 -0.00014 0.00012 -0.00009 -0.00020 -0.00014 0.00003 0.00001 0.00001 0.00003 -0.00020 -0.00005 -0.00005 0.00000 0.00000 0.00001 -0.00005 -0.00004 0.00013 -0.00003 0.00005 -0.00003 -0.00005 -0.00085 0.00033 0.00052 0.00007 0.00007 -0.00014 0.00044 -0.00067 0.00023 -0.00010 0.00001 0.00009 -0.00010 0.00001 0.00009 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00023 0.00010 0.00012 -0.00001 -0.00011 0.00011 0.00018 0.00011 -0.00029 -0.00009 0.00005 0.00004 -0.00013 0.00001 0.00012 0.00002 -0.00012 0.00010 -0.00002 0.00001 -0.00003 0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00004 -0.00005 0.00004 -0.00011 0.00009 -0.00015 0.00006 0.00011 -0.00009 0.00015 -0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 0.00014 -0.00014 -0.00007 -0.00007 -0.00014 0.00014 0.00007 0.00007 -0.00015 0.00014 -0.00008 -0.00007 0.00015 -0.00013 0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="131">0.00066 0.00066 -0.00060 -0.00060 -0.00071 0.00011 0.00020 -0.00099 0.00102 -0.00054 0.00075 -0.00058 -0.00017 0.00031 0.00032 0.00000 -0.00009 -0.00031 -0.00031 0.00000 0.00000 0.00028 -0.00015 0.00012 -0.00002 -0.00098 0.00023 -0.00015 -0.00015 0.00015 -0.00010 -0.00005 0.00059 0.00061 -0.00126 -0.00013 -0.00013 0.00025 -0.00066 -0.00015 0.00082 -0.00067 -0.00015 0.00082 0.00023 -0.00009 -0.00014 0.00023 -0.00009 -0.00014 0.00005 0.00005 -0.00009 -0.00070 0.00025 0.00045 0.00029 -0.00038 0.00008 -0.00032 -0.00034 0.00066 -0.00013 -0.00034 0.00047 -0.00070 0.00025 0.00045 -0.00036 -0.00002 0.00038 0.00062 -0.00056 0.00096 -0.00167 -0.00007 -0.00011 0.00009 0.00004 0.00163 -0.00123 0.00148 -0.00138 0.00001 -0.00133 0.00112 -0.00022 0.00002 0.00132 -0.00109 0.00021 -0.00006 -0.00004 -0.00001 0.00000 0.00005 0.00004 0.00001 -0.00001 -0.00050 -0.00095 0.00088 0.00042 0.00047 0.00093 -0.00087 -0.00041 -0.00017 0.00107 -0.00063 0.00060 0.00016 -0.00107 0.00062 -0.00061 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="131">0.00068 0.00068 -0.00070 -0.00069 -0.00081 0.00009 0.00018 -0.00113 0.00114 -0.00063 0.00055 -0.00072 -0.00014 0.00032 0.00033 0.00003 -0.00029 -0.00037 -0.00037 0.00000 0.00000 0.00029 -0.00019 0.00008 0.00011 -0.00102 0.00028 -0.00018 -0.00020 -0.00070 0.00023 0.00047 0.00066 0.00067 -0.00139 0.00032 -0.00080 0.00048 -0.00077 -0.00014 0.00091 -0.00077 -0.00014 0.00091 0.00024 -0.00009 -0.00016 0.00024 -0.00008 -0.00016 0.00006 0.00006 -0.00011 -0.00092 0.00035 0.00057 0.00029 -0.00048 0.00020 -0.00014 -0.00023 0.00038 -0.00021 -0.00029 0.00051 -0.00084 0.00026 0.00057 -0.00034 -0.00014 0.00048 0.00060 -0.00055 0.00093 -0.00161 -0.00007 -0.00011 0.00008 0.00004 0.00157 -0.00119 0.00143 -0.00134 -0.00010 -0.00123 0.00097 -0.00016 0.00013 0.00123 -0.00094 0.00016 -0.00006 -0.00004 -0.00001 0.00000 0.00005 0.00004 0.00001 -0.00001 -0.00042 -0.00081 0.00074 0.00035 0.00040 0.00079 -0.00073 -0.00034 -0.00010 0.00091 -0.00049 0.00052 0.00010 -0.00092 0.00049 -0.00053 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="131">3.39245 3.39245 3.39322 3.39322 3.39361 3.41882 3.41628 2.65258 2.74290 2.35089 2.68727 2.59781 1.93278 2.66923 2.66923 2.67907 2.68161 2.66874 2.66874 2.67651 2.67651 2.65782 2.06957 2.66119 2.06237 2.66648 2.66492 2.06692 2.04271 2.21513 2.05692 2.01114 2.09408 2.09410 2.09312 2.04450 2.14529 2.09340 2.06819 2.11663 2.09836 2.06819 2.11664 2.09836 2.09455 2.09888 2.08975 2.09455 2.09888 2.08975 2.09309 2.09309 2.09701 2.09301 2.11185 2.07833 2.08195 2.09940 2.10184 2.15957 1.84978 2.27383 2.06281 2.11755 2.10283 2.11231 2.09203 2.07885 2.12074 2.07957 2.08287 1.60381 -1.60381 0.00075 3.14038 3.14155 -0.00008 0.00006 -3.14156 -3.14036 -0.00091 0.00113 3.14057 -0.07209 3.07027 3.13549 -0.00534 0.07211 -3.07028 -3.13546 0.00533 3.14155 -0.00003 -0.00001 -3.14159 -3.14156 0.00002 0.00000 3.14158 0.00396 -3.13925 -3.13842 0.00155 -0.00398 3.13923 3.13843 -0.00154 -0.00083 3.14096 3.13914 -0.00226 0.00083 -3.14096 -3.13914 0.00225 -3.14158 0.00001 0.00000 -3.14159 0.00000 3.14159 -3.14158 0.00001 -0.00001 3.14159 3.14158 -0.00001 -3.14159 0.00000 0.00001 -3.14159</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000578 0.000116 0.006658 0.002002</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">-2.822956e-06</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="28">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">1 2 3 4 5 6 7 8 8 9 10 10 10 11 11 12 12 13 14 15 16 18 18 19 19 21 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">13 14 15 16 17 21 23 11 20 20 12 20 24 13 14 18 19 16 15 17 17 21 25 22 26 23 23 27</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="28">1.7948 1.7948 1.796 1.796 1.7962 1.8091 1.8077 1.4043 1.4509 1.2444 1.4217 1.3751 1.0229 1.4123 1.4123 1.4177 1.4192 1.4124 1.4124 1.4163 1.4163 1.4063 1.0953 1.4082 1.0913 1.4116 1.4101 1.0939</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">-DE/DX =    0.0002|-DE/DX =    0.0002|-DE/DX =   -0.0003|-DE/DX =   -0.0003|-DE/DX =   -0.0003|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0004|-DE/DX =    0.0004|-DE/DX =   -0.0006|-DE/DX =    0.0001|-DE/DX =   -0.0003|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0004|-DE/DX =    0.0001|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="43">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">11 12 12 20 8 8 13 10 10 18 1 1 11 2 2 11 3 3 14 4 4 13 5 5 15 12 12 21 12 12 22 8 8 9 6 6 18 19 19 23 7 7 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">8 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="43">20 20 24 24 13 14 14 18 19 19 11 16 16 11 15 15 14 17 17 13 17 17 15 16 16 21 25 25 22 26 26 9 10 10 18 23 23 23 27 27 21 22 22</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="43">117.0499 126.9579 117.8392 115.2029 119.9444 119.9443 120.0068 117.1229 122.9618 119.9154 118.5425 121.2823 120.1751 118.5425 121.2824 120.175 119.9952 120.2617 119.743 119.9953 120.2618 119.7429 119.9218 119.9218 120.1564 119.9735 120.9797 119.0468 119.2703 120.3146 120.415 123.7424 105.9982 130.2593 118.2024 121.3433 120.4543 121.0744 119.8493 119.0763 121.5292 119.1587 119.3121</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0003|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="59">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">20 20 11 11 20 20 24 24 12 12 24 24 8 8 14 14 8 8 13 13 10 10 19 19 10 10 18 18 1 1 11 11 2 2 11 11 3 3 14 14 4 4 13 13 12 12 25 25 12 12 26 26 6 6 18 18 19 19 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="59">11 11 20 20 12 12 12 12 20 20 20 20 13 13 13 13 14 14 14 14 18 18 18 18 19 19 19 19 16 16 16 16 15 15 15 15 17 17 17 17 17 17 17 17 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="59">13 14 9 10 18 19 18 19 8 9 8 9 1 16 1 16 2 15 2 15 21 25 21 25 22 26 22 26 4 17 4 17 3 17 3 17 5 16 5 16 5 15 5 15 6 23 6 23 23 27 23 27 7 22 7 22 7 21 7</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="59">91.857 -91.86 -0.0099 180.0227 180.0011 0.0017 -0.0011 -180.0005 -180.0195 0.0161 -0.0174 180.0182 -4.1247 175.9843 179.5945 -0.2964 4.1243 -175.9842 -179.595 0.2966 180.0009 0.0007 0.0003 -179.9999 -180.0009 -0.0008 -0.0003 179.9999 0.2513 -179.8193 -179.8608 0.0687 -0.2507 179.8195 179.8608 -0.069 -0.0418 179.9112 179.8878 -0.1591 0.0417 -179.9114 -179.8876 0.1593 -180.0 -0.0001 0.0002 -179.9999 0.0001 180.0 -180.0001 -0.0001 -0.0001 179.9998 179.9999 -0.0001 -179.9999 0.0001 0.0001</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="1.824335"
                                 y3="2.675214"
                                 z3="0.551391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="1.823909"
                                 y3="-2.675427"
                                 z3="0.549315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="4.857856"
                                 y3="-2.686593"
                                 z3="-0.255462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a4"
                                 x3="4.858286"
                                 y3="2.686521"
                                 z3="-0.253373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a5"
                                 x3="6.346194"
                                 y3="0.0000"
                                 z3="-0.649523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a6"
                                 x3="-6.533231"
                                 y3="-0.000626"
                                 z3="1.691281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a7"
                                 x3="-7.030957"
                                 y3="0.000571"
                                 z3="-1.378921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.710224"
                                 y3="-0.000186"
                                 z3="0.987217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-0.151863"
                                 y3="0.000635"
                                 z3="-1.157554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-1.510922"
                                 y3="-0.00006"
                                 z3="0.78264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.013299"
                                 y3="-0.000106"
                                 z3="0.509626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.825899"
                                 y3="0.000108"
                                 z3="0.218784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.674034"
                                 y3="1.22484"
                                 z3="0.326421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.673838"
                                 y3="-1.225014"
                                 z3="0.32547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.028819"
                                 y3="-1.218917"
                                 z3="-0.03354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.029013"
                                 y3="1.218806"
                                 z3="-0.032593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.702542"
                                 y3="-0.00004"
                                 z3="-0.212101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.908038"
                                 y3="-0.000296"
                                 z3="1.122667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.045605"
                                 y3="0.000653"
                                 z3="-1.171231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-0.339115"
                                 y3="0.000248"
                                 z3="0.029203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.204126"
                                 y3="-0.00014"
                                 z3="0.60909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.350395"
                                 y3="0.000796"
                                 z3="-1.661502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-5.431594"
                                 y3="0.0004"
                                 z3="-0.77288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.425817"
                                 y3="-0.000442"
                                 z3="1.806677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.750609"
                                 y3="-0.000726"
                                 z3="2.201248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.201688"
                                 y3="0.000965"
                                 z3="-1.872071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.530689"
                                 y3="0.001217"
                                 z3="-2.739879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a26" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a27" order="S"/>
                        </bondArray>
                        <formula concise="C13H4Cl7NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">450.31559999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H4Cl7NO2/c14-5-2-1-4(3-6(5)15)21-13(22)23-12-10(19)8(17)7(16)9(18)11(12)20/h1-3,21H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,22,18,12,23,21,17,15,16,14,13,11,20,7,6,5,3,4,2,1,10,9,8/E:(8,9)(10,11)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,22.1/rA:27ClClClClClClClOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;;;;;s8;s10;s1s11;s2s11;s3s14;s4s13;s5s15s16;s12;s12;s8s9s10;s6s18;s19;s7s21s22;s10;s18;s19;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 5.350641 0.000000 6.213070 3.138889 0.000000 3.138890 6.213070 5.373114 0.000000 5.389450 5.389451 3.096484 3.096482 0.000000 8.849202 8.848753 11.864278 11.864615 13.090415 0.000000 9.449657 9.449217 12.240379 12.240722 13.397022 3.110285 0.000000 2.930692 2.930694 5.095477 5.095476 5.868822 7.277592 8.094720 0.000000 3.738880 3.738768 5.756062 5.756138 6.517886 6.988399 6.882655 2.311544 0.000000 4.281881 4.281720 6.989739 6.989839 7.986574 5.103843 5.928164 2.230547 2.368838 0.000000 2.682310 2.682310 3.986738 3.986738 4.485265 8.627832 9.239328 1.387839 2.732657 3.534780 0.000000 5.375081 5.374798 8.153733 8.153922 9.213102 3.989055 4.498352 3.618654 3.007453 1.430768 4.847930 0.000000 1.695932 3.998059 4.517408 2.691399 3.992175 9.388202 9.929445 2.407050 3.418560 4.384333 1.403790 5.635674 0.000000 3.998059 1.695932 2.691399 4.517408 3.992176 9.388008 9.929252 2.407051 3.418503 4.384260 1.403789 5.635549 2.449854 0.000000 4.512887 2.706062 1.700184 3.998598 2.689874 10.771079 11.207848 3.679718 4.497646 5.730662 2.417199 6.966839 2.817262 1.401749 0.000000 2.706061 4.512887 3.998599 1.700184 2.689873 10.771247 11.208016 3.679717 4.497689 5.730717 2.417199 6.966939 1.401747 2.817262 2.437723 0.000000 4.002996 4.002996 2.691388 2.691388 1.700862 11.395853 11.791373 4.168569 4.945617 6.292586 2.784406 7.540762 2.430058 2.430058 1.404083 1.404083 0.000000 6.351756 6.351399 9.271264 9.271511 10.406245 2.686068 4.001321 4.620248 4.394116 2.421112 5.952987 1.409975 6.742302 6.742147 8.112678 8.112806 8.713420 0.000000 5.816960 5.816687 8.397894 8.398086 9.406278 4.511930 3.990760 4.331876 2.893774 2.484525 5.330834 1.407271 6.037869 6.037748 7.268368 7.268467 7.807286 2.450665 0.000000 3.479747 3.479716 5.857359 5.857379 6.719675 6.413235 6.838389 1.420881 1.201439 1.393126 2.400970 2.494000 3.266042 3.266026 4.535322 4.535333 5.047428 3.732677 2.960765 0.000000 7.520646 7.520240 10.450261 10.450556 11.618692 1.713960 2.699907 5.926425 5.352233 3.697279 7.218110 2.410042 7.977837 7.977661 9.335184 9.335333 9.940645 1.394133 2.797991 4.899449 0.000000 7.083551 7.083213 9.694890 9.695141 10.744353 4.000741 2.695415 5.711880 4.228668 3.746523 6.723868 2.420654 7.402211 7.402062 8.622597 8.622724 9.168230 2.819092 1.393859 4.353028 2.425788 0.000000 7.845816 7.845417 10.647086 10.647383 11.778434 2.699203 1.710336 6.389043 5.293726 4.217975 7.554552 2.788018 8.270969 8.270794 9.567276 9.567425 10.149640 2.431938 2.419014 5.155257 1.400565 1.399514 0.000000 4.392991 4.392860 7.138093 7.138174 8.150894 5.108717 6.447141 2.287834 3.226395 1.027567 3.675576 2.116987 4.527831 4.527772 5.884228 5.884271 6.452306 2.574741 3.389934 2.083347 3.963563 4.536675 4.764490 0.000000 6.400210 6.399856 9.346388 9.346632 10.491536 2.828967 4.855749 4.623084 4.922654 2.651160 6.007014 2.187522 6.803898 6.803745 8.185216 8.185342 8.790905 1.090010 3.445381 4.044264 2.155848 3.909039 3.416306 2.358038 0.000000 5.406814 5.406627 7.724866 7.725000 8.634866 5.608899 4.854383 4.081024 2.170787 2.743109 4.841342 2.182044 5.486702 5.486617 6.609654 6.609724 7.100978 3.446750 1.096983 2.661583 3.894970 2.159000 3.411820 3.759676 4.357876 0.000000 7.639964 7.639642 10.076777 10.077024 11.075928 4.862649 2.846673 6.431051 4.655950 4.639734 7.306371 3.414674 7.925117 7.924974 9.059701 9.059824 9.572994 3.912411 2.160123 5.023655 3.416008 1.093345 2.163496 5.505579 5.002326 2.485425 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3532837 0.0556276 0.0515243</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                     </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="294">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                            size="294">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   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|8   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S</array>
                     <matrix cols="1"
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                             dictRef="g:totaloccup"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.7718 -0.0005 1.6663</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.8363</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-193.9400 -179.5275 -172.3622</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.0004 0.0374 -0.0025</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-11.9967 2.4157 9.5810 -0.0004 0.0374 -0.0025</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">18.0376 -0.0183 -4.7506 -31.6111 -0.0036 -9.8615 -62.2936 -0.0050 -1.8875 0.0119</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-21188.3751 -2433.7393 -947.5431 0.0698 93.1026 0.0810 -0.2625 97.1095 -0.3373 -3823.6385 -3485.5683 -594.8716 -0.1369 15.3440 0.0010</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="1.815487"
                                 y3="2.75359"
                                 z3="0.618333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="1.81652"
                                 y3="-2.754666"
                                 z3="0.616437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="4.936987"
                                 y3="-2.78544"
                                 z3="-0.263676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a4"
                                 x3="4.935946"
                                 y3="2.786142"
                                 z3="-0.261749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a5"
                                 x3="6.486222"
                                 y3="0.00079"
                                 z3="-0.698066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a6"
                                 x3="-6.582973"
                                 y3="0.000319"
                                 z3="1.827363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a7"
                                 x3="-7.188983"
                                 y3="0.001611"
                                 z3="-1.414417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.715688"
                                 y3="-0.000889"
                                 z3="1.029282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-0.121873"
                                 y3="-0.000032"
                                 z3="-1.197305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-1.520991"
                                 y3="-0.000652"
                                 z3="0.724515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.04066"
                                 y3="-0.000478"
                                 z3="0.564041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.833157"
                                 y3="-0.000095"
                                 z3="0.177169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.718741"
                                 y3="1.222867"
                                 z3="0.368352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.719198"
                                 y3="-1.223434"
                                 z3="0.367505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.077793"
                                 y3="-1.227452"
                                 z3="-0.018713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.077333"
                                 y3="1.227663"
                                 z3="-0.017866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.7576"
                                 y3="0.000299"
                                 z3="-0.209837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.915427"
                                 y3="-0.000129"
                                 z3="1.092878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.087381"
                                 y3="0.000465"
                                 z3="-1.219076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-0.334957"
                                 y3="-0.000705"
                                 z3="0.028687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.238658"
                                 y3="0.000387"
                                 z3="0.616696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.419251"
                                 y3="0.000977"
                                 z3="-1.676405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-5.499829"
                                 y3="0.000942"
                                 z3="-0.770512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.428347"
                                 y3="-0.001027"
                                 z3="1.743169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.739279"
                                 y3="-0.000556"
                                 z3="2.173892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.259206"
                                 y3="0.000497"
                                 z3="-1.929756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.626061"
                                 y3="0.00141"
                                 z3="-2.750543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a26" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a27" order="S"/>
                        </bondArray>
                        <formula concise="C13H4Cl7NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">450.31559999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H4Cl7NO2/c14-5-2-1-4(3-6(5)15)21-13(22)23-12-10(19)8(17)7(16)9(18)11(12)20/h1-3,21H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,22,18,12,23,21,17,15,16,14,13,11,20,7,6,5,3,4,2,1,10,9,8/E:(8,9)(10,11)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,22.1/rA:27ClClClClClClClOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;;;;;s8;s10;s1s11;s2s11;s3s14;s4s13;s5s15s16;s12;s12;s8s9s10;s6s18;s19;s7s21s22;s10;s18;s19;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 5.508257 0.000000 6.418921 3.242354 0.000000 3.242355 6.418924 5.571582 0.000000 5.579120 5.579119 3.217437 3.217439 0.000000 8.920560 8.922319 12.035048 12.033731 13.310960 0.000000 9.632546 9.634341 12.495239 12.493844 13.693954 3.297937 0.000000 2.994259 2.994255 5.219658 5.219662 6.023520 7.342165 8.273784 0.000000 3.825224 3.825577 5.849976 5.849749 6.626927 7.134033 7.070444 2.378907 0.000000 4.327726 4.328424 7.101904 7.101477 8.132601 5.180727 6.058149 2.257348 2.377167 0.000000 2.763791 2.763790 4.102418 4.102421 4.621248 8.715678 9.439312 1.404280 2.789066 3.565265 0.000000 5.421005 5.422187 8.266052 8.265272 9.360387 4.096860 4.637497 3.649712 3.039776 1.421747 4.889148 0.000000 1.794846 4.086113 4.624565 2.785112 4.101784 9.494484 10.140647 2.438571 3.466389 4.427097 1.412325 5.688212 0.000000 4.086114 1.794845 2.785111 4.624568 4.101784 9.495217 10.141402 2.438569 3.466558 4.427398 1.412324 5.688710 2.446301 0.000000 4.623045 2.801634 1.795981 4.111499 2.787585 10.888864 11.419230 3.729142 4.531317 5.779603 2.448464 7.021823 2.828587 1.412431 0.000000 2.801634 4.623047 4.111499 1.795981 2.787585 10.888222 11.418557 3.729145 4.531186 5.779371 2.448466 7.021418 1.412431 2.828590 2.455115 0.000000 4.113697 4.113698 2.792028 2.792028 1.796246 11.522100 12.007158 4.227584 4.978388 6.347734 2.825004 7.600616 2.446614 2.446616 1.416347 1.416347 0.000000 6.375856 6.377279 9.378882 9.377906 10.554704 2.766816 4.123433 4.631552 4.431252 2.422605 5.979519 1.417686 6.784751 6.785344 8.162936 8.162441 8.770317 0.000000 5.915563 5.916764 8.547779 8.546943 9.587769 4.636805 4.106251 4.417969 2.965587 2.496221 5.429209 1.419201 6.142088 6.142599 7.368063 7.367635 7.909632 2.455767 0.000000 3.543760 3.543812 5.969390 5.969362 6.859785 6.501764 7.004300 1.450878 1.244372 1.375083 2.435193 2.502608 3.307201 3.307223 4.580340 4.580324 5.098140 3.735274 3.022044 0.000000 7.572390 7.574025 10.586766 10.585587 11.798364 1.809116 2.815882 5.968623 5.428819 3.719229 7.279509 2.445326 8.054584 8.055265 9.418470 9.417885 10.030370 1.406303 2.828082 4.938829 0.000000 7.191290 7.192741 9.864031 9.862965 10.949268 4.118020 2.782095 5.804166 4.324002 3.763552 6.837401 2.439556 7.524957 7.525569 8.743953 8.743423 9.293299 2.814742 1.408200 4.425923 2.435106 0.000000 7.938502 7.940149 10.814247 10.813028 11.986270 2.814633 1.807721 6.470851 5.394864 4.250442 7.657677 2.830060 8.386597 8.387287 9.685298 9.684697 10.272741 2.445926 2.453796 5.226339 1.411579 1.410068 0.000000 4.401776 4.402410 7.231726 7.231337 8.282514 5.155314 6.569268 2.259761 3.217648 1.022858 3.663926 2.103769 4.537222 4.537495 5.909816 5.909606 6.486923 2.570690 3.395186 2.033458 3.973337 4.543016 4.784930 0.000000 6.392222 6.393566 9.432651 9.431731 10.621158 2.864731 4.977593 4.599659 4.944754 2.649810 5.999943 2.192706 6.816360 6.816919 8.210932 8.210466 8.824914 1.095271 3.455026 4.023843 2.161712 3.909879 3.430606 2.350729 0.000000 5.538538 5.539455 7.894457 7.893812 8.831736 5.728080 4.956639 4.195939 2.259353 2.755017 4.970702 2.183702 5.617424 5.617822 6.731827 6.731493 7.224520 3.446649 1.091302 2.745585 3.919381 2.174851 3.441727 3.765728 4.362401 0.000000 7.772861 7.774276 10.266593 10.265515 11.300243 4.978628 2.890294 6.543804 4.764479 4.660203 7.445244 3.433076 8.072521 8.073122 9.204894 9.204363 9.721537 3.908567 2.170929 5.112504 3.422510 1.093867 2.164254 5.515327 5.003644 2.505134 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3302117 0.0538782 0.0498391</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= 250 250 250 252 253 MxSgAt= 27 MxSgA2= 27.</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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= 15225 NPrTT= 72878 LenC2= 10721 LenP2D= 31347.</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= 294 RedAO= T EigKep= 2.09D-04 NBF= 294</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294</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= 248 248 248 248 248 MxSgAt= 27 MxSgA2= 27.</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">-3921.53796947859</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3921.47299569159</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.064973786996</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3921.73384994680</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.260854255211</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3921.61449162180</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.119358325001</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3921.86165329076</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.247161668955</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3921.86544000335</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003786712597</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3921.86807876534</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002638761982</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3921.86817682695</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000098061609</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3921.86819144441</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014617463</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3921.86819212677</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000682367</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3921.86825499104</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000062864267</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3921.86826128438</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006293340</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3921.86826101701</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000267371</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3921.86826133700</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000319989</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3921.86826133965</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002650</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3921.86826133986</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000210</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3921.86826133985</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3921.86826134001</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000161</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">-3921.86826134</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.911474414325e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.498286198388e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.302408117049e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      281440 IEndB=      281440 NGot=   939524096 MDV=   939346027</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939346027 LenY=   939259150</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">3.03660264e-01 -1.91384361e-04 6.55560789e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="27">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="27">17 17 17 17 17 17 17 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.026633404 0.043340845 0.007142748</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.026640223 -0.043342099 0.007109274</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024213125 -0.044825960 -0.006484070</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024220138 0.044827247 -0.006449263</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.049339657 0.000001022 -0.013102852</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.034880452 -0.000014774 0.033500500</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.045767889 0.000006643 -0.021307210</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000673311 -0.000001943 0.014818768</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006373322 0.000028732 -0.065804002</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003064405 0.000008945 -0.012790434</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004127166 0.000001001 0.000957334</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014118122 -0.000002924 0.012081313</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017035135 -0.037032302 -0.004029645</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017041387 0.037032199 -0.004001254</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016792466 0.027972985 0.003645710</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016796168 -0.027973269 0.003623671</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.032506032 -0.000000479 0.008973829</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006091281 0.000001564 -0.003135764</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011637777 0.000004835 -0.010654853</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022343840 -0.000039552 0.069257948</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022768901 0.000006477 -0.014988796</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000656304 0.000001578 -0.004228538</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.028262001 -0.000000926 0.005494611</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003311653 0.000002571 -0.006344321</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000557526 -0.000000879 0.003002443</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002959276 -0.000001543 0.003684859</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000730043 0.000000007 0.000027994</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.069257948</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.021397927</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-3921.90417769064</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3921.90457774648</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000400055837</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3921.90456617572</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000011570760</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3921.90458138440</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015208678</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3921.90503656724</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000455182839</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3921.90503923954</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002672305</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3921.90503666476</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002574786</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3921.90504128681</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004622058</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3921.90504149374</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000206929</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3921.90504149474</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000998</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3921.90504149495</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000209</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3921.90504149495</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3921.90504149493</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000024</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">-3921.90504149</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.909691350091e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.485089970859e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.237406969214e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      281440 IEndB=      281440 NGot=   939524096 MDV=   939346027</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939346027 LenY=   939259150</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <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="294">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294</array>
                     <array dataType="xsd:string" dictRef="x:label" size="294">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="294">-100.744837 -100.744837 -100.742789 -100.742652 -100.742652 -100.725070 -100.721217 -18.849249 -18.793131 -14.085622 -10.090936 -10.029808 -10.022612 -10.021475 -10.021422 -10.019138 -10.019121 -9.997914 -9.995528 -9.991051 -9.950508 -9.945250 -9.936925 -9.223558 -9.223545 -9.221579 -9.221443 -9.221419 -9.203992 -9.200116 -7.050126 -7.050125 -7.048225 -7.048084 -7.048083 -7.035378 -7.035378 -7.034547 -7.034547 -7.033426 -7.033274 -7.033273 -7.032449 -7.032324 -7.032323 -7.030176 -7.026293 -7.015908 -7.015307 -7.012027 -7.011451 -1.057425 -0.984584 -0.916241 -0.889891 -0.852072 -0.847922 -0.835468 -0.811416 -0.799027 -0.794398 -0.784911 -0.778233 -0.722298 -0.705486 -0.694679 -0.689951 -0.635638 -0.604076 -0.590875 -0.588224 -0.551383 -0.547245 -0.522986 -0.507817 -0.482771 -0.464850 -0.455538 -0.447948 -0.442745 -0.439935 -0.437012 -0.425886 -0.424904 -0.412919 -0.410217 -0.402405 -0.390391 -0.388661 -0.372536 -0.369723 -0.355671 -0.347407 -0.342157 -0.322853 -0.319668 -0.319100 -0.314099 -0.314034 -0.308430 -0.301013 -0.296864 -0.295996 -0.293698 -0.282721 -0.278001 -0.277763 -0.273471 -0.250949 -0.249959 -0.248564 -0.224452 -0.111867 -0.095120 -0.093056 -0.080421 -0.073966 -0.057624 -0.055410 -0.040765 -0.029498 -0.013184 0.001283 0.011101 0.028851 0.033996 0.056704 0.069911 0.093977 0.121255 0.127320 0.142073 0.146752 0.170242 0.174033 0.189941 0.199591 0.204726 0.206903 0.222012 0.232076 0.236722 0.238376 0.244909 0.254124 0.268576 0.286175 0.301738 0.303952 0.308790 0.311152 0.315609 0.316145 0.324597 0.328190 0.335162 0.335467 0.341223 0.343016 0.347832 0.357756 0.365805 0.369446 0.376527 0.379667 0.381776 0.385622 0.399158 0.403359 0.409860 0.436763 0.438877 0.463126 0.463758 0.471323 0.471960 0.480546 0.485844 0.491368 0.504155 0.509895 0.520967 0.550895 0.555910 0.571217 0.580313 0.583839 0.591663 0.603796 0.611526 0.615614 0.632425 0.636814 0.645828 0.649584 0.656622 0.659801 0.664133 0.666620 0.682693 0.695469 0.702957 0.706135 0.707431 0.720939 0.724871 0.767719 0.769543 0.771946 0.791838 0.791978 0.808087 0.820291 0.839013 0.854234 0.876330 0.888155 0.893456 0.908776 0.932435 0.936579 0.941500 0.941835 0.964012 0.987493 0.991501 0.998554 1.020260 1.049636 1.068552 1.103947 1.124083 1.156824 1.167146 1.196021 1.201739 1.252059 1.268923 1.324684 1.376657 1.441001 1.678595 1.716693 5.800972 5.810567 5.830841 5.831606 5.838848 5.840093 5.841534 5.852281 5.857112 5.864340 5.873707 5.875036 5.875730 5.880751 5.882244 5.890377 5.893567 5.903537 5.925333 5.940571 5.983549 8.601274 8.733636 8.787325 8.847651 8.890817 8.901318 8.938045 22.177388 22.243038 22.344786 22.490936 22.492492 22.493743 22.538484 22.598629 22.602314 22.610708 22.655090 22.740850 22.743203 31.455038 41.501086 41.511257 217.480528 217.629710 217.692238 217.761192 217.804111 217.822013 217.853215</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="294">137.016828 137.016851 137.016827 137.016806 137.016845 137.016856 137.016869 29.115283 29.116752 22.044306 15.959004 15.955611 15.955731 15.954589 15.956237 15.954122 15.955556 15.956012 15.957056 15.955910 15.953767 15.954687 15.954380 21.398588 21.398557 21.398450 21.398468 21.398411 21.398241 21.398276 20.478449 20.478466 20.478275 20.478273 20.478287 20.498270 20.498276 20.498808 20.498816 20.498152 20.498172 20.498184 20.498812 20.498849 20.498844 20.478660 20.478709 20.497850 20.498167 20.497879 20.498180 2.428885 2.732529 2.044083 1.923028 2.374238 1.971183 2.524098 2.892513 3.017378 2.745590 2.280592 2.455373 2.126987 2.073509 2.520459 2.264235 2.068261 1.568993 2.091381 1.921647 1.928830 1.677478 1.387912 1.667263 2.134886 1.764783 1.668130 2.172038 1.493788 1.926793 2.190342 1.546026 1.791646 1.849577 2.048673 2.088086 2.087856 1.301744 1.953240 1.601434 1.566385 1.969626 1.668039 2.263624 2.260598 2.322335 2.369252 1.944936 2.362221 2.506410 2.541179 2.301902 2.255855 1.959131 2.521304 2.723790 2.453237 2.064008 1.652885 2.067679 1.833532 2.799642 1.852126 1.839578 1.907303 1.519404 2.647487 2.789021 2.927052 2.244158 3.181441 2.986741 3.030776 1.951734 2.006268 2.583644 1.878987 1.525463 2.446123 1.402168 1.681458 1.985168 1.153607 1.511339 1.455916 1.738425 1.808783 1.710261 1.595931 2.011110 1.386730 1.875320 1.578808 1.328227 1.545055 1.776830 1.603736 1.390841 1.557339 1.837326 1.682792 2.129789 2.743604 2.022001 2.282475 2.150671 1.616383 2.045577 1.910813 1.879319 1.646683 1.877796 1.559656 1.950604 1.616986 2.453017 2.024350 2.143101 1.696816 2.161784 2.195385 2.514327 2.560172 3.130138 1.564142 2.678868 2.551735 3.130987 2.888310 2.465211 2.443971 2.495716 2.197601 2.678949 2.915385 3.014362 2.910939 2.909179 3.103890 2.917434 3.039916 3.107900 2.933052 3.120959 3.130747 3.146446 2.876271 2.592117 2.841222 3.189995 3.073315 2.999729 2.978665 2.861925 2.749877 2.684535 2.764829 2.707838 2.824174 2.953657 3.044952 3.021370 2.807267 2.873429 2.973329 3.039164 2.895948 2.951713 2.986733 2.949780 2.983232 3.326238 2.796718 2.932488 3.033041 2.991624 3.011539 3.041620 3.254897 3.278255 3.904167 3.590907 3.895655 3.361958 4.148416 3.137765 3.976946 3.263915 3.373588 3.593234 5.073499 5.418461 16.522150 16.518925 16.515816 16.523291 16.525765 16.568433 16.519165 16.517240 16.545893 16.524381 16.517288 16.567856 16.514984 16.576032 16.543925 16.574549 16.593536 16.578104 16.519523 16.512073 16.491194 34.774245 34.834697 34.867588 34.904390 34.910768 34.937237 34.930580 57.406323 57.406791 57.396288 57.407311 57.407411 57.407831 57.407263 57.394430 57.393553 57.395802 57.397251 57.385570 57.383803 80.072483 105.841567 105.845829 561.713456 561.855674 561.946330 562.021925 562.045781 562.088027 562.120627</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">3.909691350091D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1984.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-12-21T00:33:03.000+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="27">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="27">Cl Cl Cl Cl Cl Cl Cl O O N C C C C C C C C C C C C C H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="27">0.112150 0.112150 0.107925 0.107925 0.116157 0.038200 0.045033 -0.327311 -0.182916 -0.484052 0.821006 0.564318 -0.413210 -0.413208 -0.120910 -0.120911 -0.149701 -0.463599 -0.338975 0.246100 -0.070568 -0.190675 -0.162997 0.346577 0.260389 0.301358 0.259744</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="294">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="294">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="294">-100.74484 -100.74484 -100.74279 -100.74265 -100.74265 -100.72507 -100.72122 -18.84925 -18.79313 -14.08562 -10.09094 -10.02981 -10.02261 -10.02147 -10.02142 -10.01914 -10.01912 -9.99791 -9.99553 -9.99105 -9.95051 -9.94525 -9.93692 -9.22356 -9.22355 -9.22158 -9.22144 -9.22142 -9.20399 -9.20012 -7.05013 -7.05013 -7.04823 -7.04808 -7.04808 -7.03538 -7.03538 -7.03455 -7.03455 -7.03343 -7.03327 -7.03327 -7.03245 -7.03232 -7.03232 -7.03018 -7.02629 -7.01591 -7.01531 -7.01203 -7.01145 -1.05742 -0.98458 -0.91624 -0.88989 -0.85207 -0.84792 -0.83547 -0.81142 -0.79903 -0.79440 -0.78491 -0.77823 -0.72230 -0.70549 -0.69468 -0.68995 -0.63564 -0.60408 -0.59087 -0.58822 -0.55138 -0.54724 -0.52299 -0.50782 -0.48277 -0.46485 -0.45554 -0.44795 -0.44274 -0.43993 -0.43701 -0.42589 -0.42490 -0.41292 -0.41022 -0.40240 -0.39039 -0.38866 -0.37254 -0.36972 -0.35567 -0.34741 -0.34216 -0.32285 -0.31967 -0.31910 -0.31410 -0.31403 -0.30843 -0.30101 -0.29686 -0.29600 -0.29370 -0.28272 -0.27800 -0.27776 -0.27347 -0.25095 -0.24996 -0.24856 -0.22445 -0.11187 -0.09512 -0.09306 -0.08042 -0.07397 -0.05762 -0.05541 -0.04077 -0.02950 -0.01318 0.00128 0.01110 0.02885 0.03400 0.05670 0.06991 0.09398 0.12126 0.12732 0.14207 0.14675 0.17024 0.17403 0.18994 0.19959 0.20473 0.20690 0.22201 0.23208 0.23672 0.23838 0.24491 0.25412 0.26858 0.28617 0.30174 0.30395 0.30879 0.31115 0.31561 0.31615 0.32460 0.32819 0.33516 0.33547 0.34122 0.34302 0.34783 0.35776 0.36581 0.36945 0.37653 0.37967 0.38178 0.38562 0.39916 0.40336 0.40986 0.43676 0.43888 0.46313 0.46376 0.47132 0.47196 0.48055 0.48584 0.49137 0.50416 0.50990 0.52097 0.55089 0.55591 0.57122 0.58031 0.58384 0.59166 0.60380 0.61153 0.61561 0.63243 0.63681 0.64583 0.64958 0.65662 0.65980 0.66413 0.66662 0.68269 0.69547 0.70296 0.70613 0.70743 0.72094 0.72487 0.76772 0.76954 0.77195 0.79184 0.79198 0.80809 0.82029 0.83901 0.85423 0.87633 0.88815 0.89346 0.90878 0.93243 0.93658 0.94150 0.94184 0.96401 0.98749 0.99150 0.99855 1.02026 1.04964 1.06855 1.10395 1.12408 1.15682 1.16715 1.19602 1.20174 1.25206 1.26892 1.32468 1.37666 1.44100 1.67859 1.71669 5.80097 5.81057 5.83084 5.83161 5.83885 5.84009 5.84153 5.85228 5.85711 5.86434 5.87371 5.87504 5.87573 5.88075 5.88224 5.89038 5.89357 5.90354 5.92533 5.94057 5.98355 8.60127 8.73364 8.78732 8.84765 8.89082 8.90132 8.93804 22.17739 22.24304 22.34479 22.49094 22.49249 22.49374 22.53848 22.59863 22.60231 22.61071 22.65509 22.74085 22.74320 31.45504 41.50109 41.51126 217.48053 217.62971 217.69224 217.76119 217.80411 217.82201 217.85321</array>
                        <matrix cols="294"
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                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  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">22  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">23  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">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>
                        </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="294">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="294">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   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|8   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="294">0.74385 1.22398 0.97516 1.00931 1.09903 0.91888 1.79797 1.78675 1.80223 0.22733 0.22837 0.22738 0.86680 0.72222 0.91646 0.82519 0.62728 0.94113 0.74385 1.22398 0.97516 1.00931 1.09903 0.91888 1.79798 1.78674 1.80224 0.22733 0.22838 0.22738 0.86690 0.72207 0.91651 0.82532 0.62709 0.94119 0.74386 1.22398 0.97515 1.00940 1.09953 0.91675 1.79874 1.78602 1.80218 0.22725 0.22846 0.22747 0.87712 0.71276 0.91497 0.83117 0.61545 0.94425 0.74386 1.22398 0.97515 1.00940 1.09953 0.91675 1.79875 1.78601 1.80219 0.22724 0.22846 0.22747 0.87722 0.71261 0.91502 0.83130 0.61526 0.94432 0.74386 1.22398 0.97514 1.00945 1.09972 0.91573 1.78166 1.80446 1.80081 0.22893 0.22663 0.22761 0.65575 0.95189 0.89712 0.54512 0.91902 0.92124 0.74384 1.22400 0.97486 1.00987 1.09357 0.92274 1.79158 1.80254 1.79316 0.22797 0.22769 0.22794 0.78354 0.91674 0.80300 0.73204 0.96914 0.76035 0.74384 1.22401 0.97482 1.00992 1.09324 0.92133 1.78412 1.80256 1.80061 0.22864 0.22771 0.22727 0.68771 0.91685 0.89890 0.59712 0.96947 0.89110 1.13233 0.85936 0.94344 0.90507 0.96264 1.32432 1.15171 0.18604 0.48283 0.38574 1.13254 0.85913 0.97830 0.85256 1.27643 1.06597 1.03799 0.40455 0.38868 0.21551 1.15906 0.83120 0.82081 0.73692 0.96068 1.18422 0.99804 0.10692 0.46677 0.19166 1.17433 0.81399 0.76553 0.22372 0.77713 0.92683 0.85528 -0.00862 -0.42549 0.15214 1.17438 0.81414 0.76680 0.28742 0.81866 0.81781 0.93941 -0.10716 0.20073 -0.25730 1.17439 0.81392 0.73560 0.71518 0.88749 0.81926 0.86061 0.05643 0.01189 0.23585 1.17439 0.81392 0.73560 0.71517 0.88754 0.81919 0.86064 0.05647 0.01185 0.23587 1.17438 0.81396 0.73374 0.67554 0.88531 0.81778 0.86196 -0.03168 -0.06245 0.21797 1.17438 0.81396 0.73374 0.67553 0.88536 0.81772 0.86198 -0.03168 -0.06244 0.21797 1.17439 0.81395 0.73283 0.70426 0.79027 0.91749 0.85352 -0.01433 -0.07111 0.21623 1.17430 0.81408 0.74535 0.54891 0.89224 0.81102 0.93749 0.08416 0.24366 0.19794 1.17433 0.81411 0.75144 0.55296 0.94623 0.77526 0.91062 0.09106 0.23347 0.09608 1.17452 0.81430 0.79996 0.14974 0.82770 0.79300 0.84350 0.12383 0.14845 0.07483 1.17445 0.81395 0.74302 0.65755 0.85160 0.83973 0.85646 -0.01585 0.24121 -0.13075 1.17439 0.81406 0.75479 0.53189 0.90345 0.76184 0.94761 -0.07490 0.22703 0.13695 1.17443 0.81398 0.74032 0.67297 0.79574 0.85196 0.90672 0.00203 0.24647 -0.08425 0.48678 0.16307 0.50973 0.23061 0.50515 0.19043 0.50967 0.22868</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="27">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="27">Cl Cl Cl Cl Cl Cl Cl O O N C C C C C C C C C C C C C H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="27">0.060671 0.060676 0.065478 0.065480 0.071877 -0.004572 0.000775 -0.333479 -0.211659 -0.456289 0.745163 0.545114 -0.310620 -0.310626 -0.086506 -0.086508 -0.117495 -0.449142 -0.345566 0.250184 -0.031372 -0.177096 -0.120361 0.350155 0.259656 0.304416 0.261646</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">2.87507811e-01 -4.89124418e-04 6.43318701e-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">0.7308 -0.0012 1.6352</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.7910</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-198.4569 -180.9634 -173.5579</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.0038 0.9027 -0.0039</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-14.1309 3.3627 10.7682 0.0038 0.9027 -0.0039</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">36.9634 -0.0872 -12.5365 -33.4256 -0.0447 -16.6926 -65.8541 -0.0265 -4.0805 0.0137</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-22081.2404 -2573.1751 -1019.8977 0.8241 115.7844 0.7297 -0.1847 111.9175 -0.2600 -3968.3709 -3610.1899 -634.3508 -0.1159 14.9701 0.2142</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">-3921.9050415</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.021E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.539E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-10.5059415,2.5000666,8.0058749,0.0027999,0.6711449,-0.0028738</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C13H4Cl7N1O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.2875078 -0.0004891 0.6433187</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="1.81548711"
                        y3="2.7535899"
                        z3="0.61833332">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000097829 0.000113239 0.000041772</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000098810 -0.000113518 0.000041236</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000098483 0.000229064 0.000033819</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000098498 -0.000228547 0.000033628</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000272581 -0.000000284 0.000083043</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000001466 0.000000068 -0.000027940</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000010034 -0.000000188 0.000029401</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000671283 -0.000015773 0.000180017</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000092203 -0.000028704 0.000570631</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000506845 -0.000018875 0.000047397</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000977924 -0.000005315 0.000281027</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000280001 -0.000005801 -0.000231471</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000482500 -0.000238206 -0.000176445</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000486039 0.000238400 -0.000175808</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000009157 -0.000342194 0.000027027</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000009403 0.000342232 0.000027892</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000285853 -0.000000295 -0.000120517</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000117975 -0.000000540 0.000285937</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000053823 -0.000000147 0.000179435</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000534579 0.000074042 -0.000810304</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000145719 0.000001141 -0.000512039</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000020344 0.000000621 -0.000293002</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000065782 -0.000000042 0.000526266</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000009864 0.000000002 -0.000057672</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000003658 -0.000000349 -0.000041786</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000054193 0.000000003 0.000013687</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000026013 -0.000000034 0.000044767</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="1.81652006"
                        y3="-2.75466629"
                        z3="0.61643723"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="4.93698677"
                        y3="-2.7854399"
                        z3="-0.263676"/>
                  <atom elementType="Cl"
                        id="a4"
                        x3="4.93594552"
                        y3="2.78614165"
                        z3="-0.26174944"/>
                  <atom elementType="Cl"
                        id="a5"
                        x3="6.48622162"
                        y3="0.00078987"
                        z3="-0.69806622"/>
                  <atom elementType="Cl"
                        id="a6"
                        x3="-6.58297332"
                        y3="0.00031891"
                        z3="1.82736314"/>
                  <atom elementType="Cl"
                        id="a7"
                        x3="-7.18898291"
                        y3="0.00161113"
                        z3="-1.4144175"/>
                  <atom elementType="O"
                        id="a8"
                        x3="0.71568795"
                        y3="-0.00088871"
                        z3="1.02928226"/>
                  <atom elementType="O"
                        id="a9"
                        x3="-0.12187324"
                        y3="-0.00003234"
                        z3="-1.1973047"/>
                  <atom elementType="N"
                        id="a10"
                        x3="-1.52099145"
                        y3="-0.00065222"
                        z3="0.72451513"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.04066047"
                        y3="-0.00047836"
                        z3="0.56404105"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.83315669"
                        y3="-0.00009537"
                        z3="0.17716944"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.7187411"
                        y3="1.22286706"
                        z3="0.36835225"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.71919775"
                        y3="-1.22343371"
                        z3="0.36750543"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.07779263"
                        y3="-1.22745191"
                        z3="-0.0187131"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.07733346"
                        y3="1.22766302"
                        z3="-0.01786634"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.75759972"
                        y3="0.0002989"
                        z3="-0.20983722"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.91542716"
                        y3="-0.00012902"
                        z3="1.09287844"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.08738065"
                        y3="0.00046506"
                        z3="-1.21907562"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-0.33495722"
                        y3="-0.00070543"
                        z3="0.02868718"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-5.23865757"
                        y3="0.00038663"
                        z3="0.61669575"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.41925056"
                        y3="0.00097676"
                        z3="-1.67640496"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-5.49982898"
                        y3="0.0009418"
                        z3="-0.77051177"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.42834717"
                        y3="-0.00102707"
                        z3="1.74316905"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.73927875"
                        y3="-0.00055623"
                        z3="2.17389232"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.25920617"
                        y3="0.00049661"
                        z3="-1.92975579"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.62606133"
                        y3="0.00141026"
                        z3="-2.75054332"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a25" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a26" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a27" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">450.31559999999985</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H4Cl7NO2/c14-5-2-1-4(3-6(5)15)21-13(22)23-12-10(19)8(17)7(16)9(18)11(12)20/h1-3,21H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,22,18,12,23,21,17,15,16,14,13,11,20,7,6,5,3,4,2,1,10,9,8/E:(8,9)(10,11)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,22.1/rA:27ClClClClClClClOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;;;;;s8;s10;s1s11;s2s11;s3s14;s4s13;s5s15s16;s12;s12;s8s9s10;s6s18;s19;s7s21s22;s10;s18;s19;s22;/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-KIMIK2021</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000231810</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">75</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C13H4Cl7NO2)]</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="1.81549"
                        y3="2.75359"
                        z3="0.61833"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="1.81652"
                        y3="-2.75467"
                        z3="0.61644"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="4.93699"
                        y3="-2.78544"
                        z3="-0.26368"/>
                  <atom elementType="Cl"
                        id="a4"
                        x3="4.93595"
                        y3="2.78614"
                        z3="-0.26175"/>
                  <atom elementType="Cl"
                        id="a5"
                        x3="6.48622"
                        y3="0.00079"
                        z3="-0.69807"/>
                  <atom elementType="Cl"
                        id="a6"
                        x3="-6.58297"
                        y3="0.00032"
                        z3="1.82736"/>
                  <atom elementType="Cl"
                        id="a7"
                        x3="-7.18898"
                        y3="0.00161"
                        z3="-1.41442"/>
                  <atom elementType="O"
                        id="a8"
                        x3="0.71569"
                        y3="-0.00089"
                        z3="1.02928"/>
                  <atom elementType="O"
                        id="a9"
                        x3="-0.12187"
                        y3="-0.00003"
                        z3="-1.19731"/>
                  <atom elementType="N"
                        id="a10"
                        x3="-1.52099"
                        y3="-0.00065"
                        z3="0.72452"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.04066"
                        y3="-0.00048"
                        z3="0.56404"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.83316"
                        y3="-0.0001"
                        z3="0.17717"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.71874"
                        y3="1.22287"
                        z3="0.36835"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.7192"
                        y3="-1.22343"
                        z3="0.36751"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.07779"
                        y3="-1.22745"
                        z3="-0.01871"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.07733"
                        y3="1.22766"
                        z3="-0.01787"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.7576"
                        y3="0.0003"
                        z3="-0.20984"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.91543"
                        y3="-0.00013"
                        z3="1.09288"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.08738"
                        y3="0.00047"
                        z3="-1.21908"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-0.33496"
                        y3="-0.00071"
                        z3="0.02869"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-5.23866"
                        y3="0.00039"
                        z3="0.6167"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.41925"
                        y3="0.00098"
                        z3="-1.67641"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-5.49983"
                        y3="0.00094"
                        z3="-0.77051"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.42835"
                        y3="-0.00103"
                        z3="1.74317"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.73928"
                        y3="-0.00056"
                        z3="2.17389"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.25921"
                        y3="0.0005"
                        z3="-1.92976"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.62606"
                        y3="0.00141"
                        z3="-2.75054"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a25" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a26" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a27" order="S"/>
               </bondArray>
               <formula concise="C13H4Cl7NO2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">450.31559999999985</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/C13H4Cl7NO2/c14-5-2-1-4(3-6(5)15)21-13(22)23-12-10(19)8(17)7(16)9(18)11(12)20/h1-3,21H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,22,18,12,23,21,17,15,16,14,13,11,20,7,6,5,3,4,2,1,10,9,8/E:(8,9)(10,11)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,22.1/rA:27ClClClClClClClOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;;;;;s8;s10;s1s11;s2s11;s3s14;s4s13;s5s15s16;s12;s12;s8s9s10;s6s18;s19;s7s21s22;s10;s18;s19;s22;/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-10424.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=000231810-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">000231810</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">35 35 35 35 35 35 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">3 3 3 3 3 3 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">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">0.000980 0.000255 0.002100 0.000918</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO YES NO YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.177816e-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">2781.8963199611</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">294</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">652</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">294</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">112</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">112</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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="1.815487"
                                 y3="2.75359"
                                 z3="0.618333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="1.81652"
                                 y3="-2.754666"
                                 z3="0.616437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="4.936987"
                                 y3="-2.78544"
                                 z3="-0.263676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a4"
                                 x3="4.935946"
                                 y3="2.786142"
                                 z3="-0.261749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a5"
                                 x3="6.486222"
                                 y3="0.00079"
                                 z3="-0.698066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a6"
                                 x3="-6.582973"
                                 y3="0.000319"
                                 z3="1.827363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a7"
                                 x3="-7.188983"
                                 y3="0.001611"
                                 z3="-1.414417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.715688"
                                 y3="-0.000889"
                                 z3="1.029282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-0.121873"
                                 y3="-0.000032"
                                 z3="-1.197305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-1.520991"
                                 y3="-0.000652"
                                 z3="0.724515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.04066"
                                 y3="-0.000478"
                                 z3="0.564041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.833157"
                                 y3="-0.000095"
                                 z3="0.177169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.718741"
                                 y3="1.222867"
                                 z3="0.368352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.719198"
                                 y3="-1.223434"
                                 z3="0.367505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.077793"
                                 y3="-1.227452"
                                 z3="-0.018713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.077333"
                                 y3="1.227663"
                                 z3="-0.017866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.7576"
                                 y3="0.000299"
                                 z3="-0.209837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.915427"
                                 y3="-0.000129"
                                 z3="1.092878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.087381"
                                 y3="0.000465"
                                 z3="-1.219076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-0.334957"
                                 y3="-0.000705"
                                 z3="0.028687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.238658"
                                 y3="0.000387"
                                 z3="0.616696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.419251"
                                 y3="0.000977"
                                 z3="-1.676405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-5.499829"
                                 y3="0.000942"
                                 z3="-0.770512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.428347"
                                 y3="-0.001027"
                                 z3="1.743169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.739279"
                                 y3="-0.000556"
                                 z3="2.173892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.259206"
                                 y3="0.000497"
                                 z3="-1.929756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.626061"
                                 y3="0.00141"
                                 z3="-2.750543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a26" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a27" order="S"/>
                        </bondArray>
                        <formula concise="C13H4Cl7NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">450.31559999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H4Cl7NO2/c14-5-2-1-4(3-6(5)15)21-13(22)23-12-10(19)8(17)7(16)9(18)11(12)20/h1-3,21H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,22,18,12,23,21,17,15,16,14,13,11,20,7,6,5,3,4,2,1,10,9,8/E:(8,9)(10,11)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,22.1/rA:27ClClClClClClClOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;;;;;s8;s10;s1s11;s2s11;s3s14;s4s13;s5s15s16;s12;s12;s8s9s10;s6s18;s19;s7s21s22;s10;s18;s19;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 5.508256 0.000000 6.418922 3.242354 0.000000 3.242355 6.418924 5.571582 0.000000 5.579120 5.579119 3.217437 3.217439 0.000000 8.920560 8.922318 12.035048 12.033731 13.310960 0.000000 9.632546 9.634340 12.495239 12.493845 13.693955 3.297937 0.000000 2.994260 2.994254 5.219658 5.219663 6.023520 7.342165 8.273784 0.000000 3.825224 3.825577 5.849977 5.849749 6.626927 7.134033 7.070444 2.378907 0.000000 4.327726 4.328424 7.101904 7.101477 8.132601 5.180727 6.058149 2.257347 2.377167 0.000000 2.763791 2.763790 4.102419 4.102421 4.621248 8.715677 9.439312 1.404279 2.789066 3.565264 0.000000 5.421005 5.422187 8.266053 8.265272 9.360388 4.096860 4.637496 3.649712 3.039776 1.421748 4.889147 0.000000 1.794846 4.086113 4.624565 2.785113 4.101784 9.494484 10.140647 2.438571 3.466389 4.427096 1.412325 5.688212 0.000000 4.086114 1.794844 2.785110 4.624568 4.101784 9.495217 10.141402 2.438569 3.466558 4.427398 1.412325 5.688711 2.446301 0.000000 4.623046 2.801634 1.795981 4.111500 2.787585 10.888864 11.419231 3.729142 4.531317 5.779603 2.448464 7.021823 2.828587 1.412431 0.000000 2.801633 4.623047 4.111499 1.795982 2.787586 10.888221 11.418557 3.729144 4.531186 5.779370 2.448465 7.021417 1.412430 2.828589 2.455115 0.000000 4.113697 4.113698 2.792028 2.792029 1.796247 11.522100 12.007159 4.227584 4.978388 6.347733 2.825005 7.600616 2.446614 2.446616 1.416347 1.416347 0.000000 6.375856 6.377279 9.378882 9.377906 10.554704 2.766816 4.123433 4.631552 4.431252 2.422605 5.979518 1.417685 6.784751 6.785344 8.162936 8.162441 8.770317 0.000000 5.915563 5.916764 8.547780 8.546944 9.587770 4.636804 4.106251 4.417969 2.965588 2.496222 5.429209 1.419201 6.142088 6.142599 7.368064 7.367635 7.909633 2.455767 0.000000 3.543760 3.543812 5.969390 5.969362 6.859785 6.501764 7.004301 1.450877 1.244372 1.375083 2.435192 2.502609 3.307200 3.307223 4.580340 4.580323 5.098140 3.735274 3.022044 0.000000 7.572390 7.574025 10.586767 10.585588 11.798365 1.809115 2.815882 5.968623 5.428820 3.719230 7.279508 2.445326 8.054584 8.055266 9.418471 9.417885 10.030370 1.406304 2.828083 4.938830 0.000000 7.191290 7.192742 9.864031 9.862966 10.949269 4.118019 2.782095 5.804166 4.324002 3.763553 6.837401 2.439556 7.524957 7.525570 8.743954 8.743423 9.293300 2.814741 1.408200 4.425924 2.435106 0.000000 7.938502 7.940149 10.814247 10.813028 11.986270 2.814632 1.807721 6.470851 5.394865 4.250442 7.657676 2.830060 8.386597 8.387287 9.685298 9.684697 10.272741 2.445926 2.453796 5.226339 1.411579 1.410068 0.000000 4.401776 4.402410 7.231726 7.231337 8.282514 5.155314 6.569268 2.259761 3.217649 1.022858 3.663926 2.103770 4.537221 4.537495 5.909816 5.909605 6.486923 2.570690 3.395187 2.033458 3.973338 4.543016 4.784931 0.000000 6.392223 6.393566 9.432651 9.431732 10.621159 2.864730 4.977592 4.599659 4.944754 2.649810 5.999943 2.192706 6.816360 6.816919 8.210932 8.210466 8.824915 1.095271 3.455026 4.023843 2.161712 3.909879 3.430605 2.350730 0.000000 5.538538 5.539455 7.894458 7.893813 8.831737 5.728080 4.956640 4.195939 2.259353 2.755017 4.970701 2.183702 5.617423 5.617822 6.731827 6.731492 7.224520 3.446648 1.091302 2.745585 3.919382 2.174852 3.441727 3.765728 4.362401 0.000000 7.772861 7.774275 10.266593 10.265515 11.300243 4.978627 2.890294 6.543804 4.764479 4.660203 7.445243 3.433075 8.072520 8.073122 9.204894 9.204362 9.721537 3.908566 2.170928 5.112504 3.422510 1.093866 2.164254 5.515327 5.003643 2.505134 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C13H4Cl7NO2</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="-1.54798"
                                 y3="2.753717"
                                 z3="-0.610639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-1.549479"
                                 y3="-2.754539"
                                 z3="-0.610234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="-4.680922"
                                 y3="-2.785288"
                                 z3="0.229989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a4"
                                 x3="-4.679411"
                                 y3="2.786294"
                                 z3="0.229571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a5"
                                 x3="-6.23535"
                                 y3="0.000955"
                                 z3="0.645327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a6"
                                 x3="6.8650"
                                 y3="0.000068"
                                 z3="-1.713164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a7"
                                 x3="7.429603"
                                 y3="0.000442"
                                 z3="1.536084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.443249"
                                 y3="-0.000744"
                                 z3="-1.008262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.365838"
                                 y3="-0.000552"
                                 z3="1.228829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="1.78936"
                                 y3="-0.000775"
                                 z3="-0.674985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.774048"
                                 y3="-0.000347"
                                 z3="-0.559963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.094437"
                                 y3="-0.000474"
                                 z3="-0.110943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.454473"
                                 y3="1.223002"
                                 z3="-0.372612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.455136"
                                 y3="-1.223299"
                                 z3="-0.372428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.818548"
                                 y3="-1.227306"
                                 z3="-0.003575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.817881"
                                 y3="1.227809"
                                 z3="-0.003757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.50064"
                                 y3="0.00045"
                                 z3="0.17919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.188301"
                                 y3="-0.000354"
                                 z3="-1.01277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.330827"
                                 y3="-0.000309"
                                 z3="1.288431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.594546"
                                 y3="-0.000915"
                                 z3="0.005655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.505349"
                                 y3="-0.000076"
                                 z3="-0.519746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.656754"
                                 y3="-0.00003"
                                 z3="1.762715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.748801"
                                 y3="0.000087"
                                 z3="0.870682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.70972"
                                 y3="-0.00087"
                                 z3="-1.694738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.025959"
                                 y3="-0.000477"
                                 z3="-2.095944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.493653"
                                 y3="-0.000398"
                                 z3="1.988488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.849844"
                                 y3="0.000098"
                                 z3="2.839404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a26" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a27" order="S"/>
                        </bondArray>
                        <formula concise="C13H4Cl7NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">450.31559999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H4Cl7NO2/c14-5-2-1-4(3-6(5)15)21-13(22)23-12-10(19)8(17)7(16)9(18)11(12)20/h1-3,21H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,22,18,12,23,21,17,15,16,14,13,11,20,7,6,5,3,4,2,1,10,9,8/E:(8,9)(10,11)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,22.1/rA:27ClClClClClClClOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;;;;;s8;s10;s1s11;s2s11;s3s14;s4s13;s5s15s16;s12;s12;s8s9s10;s6s18;s19;s7s21s22;s10;s18;s19;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3302117 0.0538782 0.0498391</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= 15225 NPrTT= 72878 LenC2= 10721 LenP2D= 31347.</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= 294 RedAO= T EigKep= 2.09D-04 NBF= 294</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294</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= 248 248 248 248 248 MxSgAt= 27 MxSgA2= 27.</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">-3921.59779872190</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3921.40054437078</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.197254351116</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3921.73708908786</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.336544717076</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3921.63507138852</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.102017699334</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3921.87829548786</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.243224099343</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3921.90019230075</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.021896812884</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3921.90387288569</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003680584946</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3921.90454143304</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000668547348</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3921.90459607148</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000054638443</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3921.90460823766</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012166176</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3921.90503367581</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000425438148</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3921.90503746617</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003790358</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3921.90503476594</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002700227</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3921.90503899732</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004231378</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3921.90503906117</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000063857</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3921.90503906271</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001541</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3921.90503906281</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000100</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3921.90503906293</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000111</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3921.90503906290</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000027</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">-3921.90503906</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.909691396261e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.485089976502e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.237407009735e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      281908 IEndB=      281908 NGot=   939524096 MDV=   939345559</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939345559 LenY=   939258682</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    27.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     28 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=111111111111111111111111111</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= 939523528 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 590000000 NMat= 84 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 84 NMatS0= 84 NMatT0= 0 NMatD0= 84 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 0 Test12= 2.43D-14 1.19D-09 XBig12= 6.75D+02 1.43D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 81 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 1 Test12= 2.43D-14 1.19D-09 XBig12= 1.46D+02 3.13D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 2 Test12= 2.43D-14 1.19D-09 XBig12= 1.18D+00 2.41D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 3 Test12= 2.43D-14 1.19D-09 XBig12= 3.24D-03 5.98D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 4 Test12= 2.43D-14 1.19D-09 XBig12= 1.82D-06 2.33D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">38 vectors produced by pass 5 Test12= 2.43D-14 1.19D-09 XBig12= 4.37D-10 2.62D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.43D-14 1.19D-09 XBig12= 1.21D-13 4.96D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 7 Test12= 2.43D-14 1.19D-09 XBig12= 8.26D-16 7.06D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.11D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 449 with 84 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 238.00 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">369.400 0.019 194.557 -20.632 0.004 150.052</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">588.809 0.046 366.711 -60.056 0.016 305.530</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">PT2653.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-12-21T00:44:17.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="112">-100.74484 -100.74484 -100.74279 -100.74265 -100.74265 -100.72507 -100.72122 -18.84925 -18.79313 -14.08562 -10.09093 -10.02981 -10.02261 -10.02148 -10.02142 -10.01914 -10.01912 -9.99791 -9.99553 -9.99105 -9.95051 -9.94525 -9.93692 -9.22356 -9.22355 -9.22158 -9.22144 -9.22142 -9.20399 -9.20012 -7.05013 -7.05013 -7.04823 -7.04808 -7.04808 -7.03538 -7.03538 -7.03455 -7.03455 -7.03343 -7.03327 -7.03327 -7.03245 -7.03232 -7.03232 -7.03017 -7.02629 -7.01591 -7.01530 -7.01203 -7.01145 -1.05742 -0.98458 -0.91624 -0.88989 -0.85207 -0.84792 -0.83547 -0.81142 -0.79903 -0.79440 -0.78491 -0.77823 -0.72230 -0.70549 -0.69468 -0.68995 -0.63564 -0.60407 -0.59088 -0.58822 -0.55138 -0.54724 -0.52299 -0.50782 -0.48277 -0.46485 -0.45554 -0.44795 -0.44274 -0.43994 -0.43701 -0.42589 -0.42490 -0.41292 -0.41022 -0.40240 -0.39039 -0.38866 -0.37254 -0.36972 -0.35567 -0.34741 -0.34216 -0.32285 -0.31967 -0.31910 -0.31410 -0.31403 -0.30843 -0.30101 -0.29686 -0.29600 -0.29370 -0.28272 -0.27800 -0.27776 -0.27347 -0.25095 -0.24996 -0.24856 -0.22445</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="182">-0.11187 -0.09512 -0.09306 -0.08042 -0.07396 -0.05762 -0.05541 -0.04077 -0.02950 -0.01318 0.00128 0.01110 0.02885 0.03400 0.05671 0.06991 0.09398 0.12126 0.12732 0.14207 0.14675 0.17024 0.17403 0.18994 0.19959 0.20473 0.20691 0.22201 0.23208 0.23674 0.23837 0.24491 0.25412 0.26859 0.28617 0.30174 0.30395 0.30879 0.31115 0.31561 0.31615 0.32459 0.32819 0.33516 0.33546 0.34122 0.34302 0.34783 0.35776 0.36581 0.36948 0.37653 0.37967 0.38178 0.38562 0.39916 0.40337 0.40986 0.43676 0.43888 0.46312 0.46376 0.47132 0.47196 0.48054 0.48585 0.49137 0.50415 0.50990 0.52096 0.55090 0.55591 0.57122 0.58031 0.58384 0.59166 0.60380 0.61153 0.61562 0.63242 0.63681 0.64583 0.64958 0.65662 0.65980 0.66413 0.66662 0.68269 0.69547 0.70296 0.70614 0.70743 0.72094 0.72488 0.76772 0.76954 0.77195 0.79184 0.79198 0.80809 0.82029 0.83902 0.85423 0.87633 0.88816 0.89346 0.90877 0.93244 0.93658 0.94150 0.94183 0.96402 0.98749 0.99150 0.99855 1.02026 1.04964 1.06855 1.10394 1.12409 1.15682 1.16714 1.19602 1.20175 1.25206 1.26892 1.32469 1.37666 1.44101 1.67860 1.71670 5.80097 5.81057 5.83084 5.83161 5.83885 5.84009 5.84153 5.85229 5.85711 5.86434 5.87371 5.87503 5.87573 5.88075 5.88224 5.89038 5.89357 5.90354 5.92533 5.94057 5.98355 8.60127 8.73364 8.78732 8.84765 8.89082 8.90132 8.93805 22.17739 22.24304 22.34479 22.49093 22.49249 22.49374 22.53849 22.59863 22.60232 22.61071 22.65509 22.74085 22.74320 31.45504 41.50109 41.51126 217.48053 217.62971 217.69224 217.76119 217.80411 217.82201 217.85321</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="27">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="27">Cl Cl Cl Cl Cl Cl Cl O O N C C C C C C C C C C C C C H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="27">0.060676 0.060681 0.065481 0.065482 0.071880 -0.004568 0.000776 -0.333494 -0.211692 -0.456283 0.745180 0.545136 -0.310639 -0.310646 -0.086503 -0.086504 -0.117508 -0.449143 -0.345606 0.250259 -0.031354 -0.177097 -0.120389 0.350152 0.259654 0.304423 0.261646</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="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="23">Cl Cl Cl Cl Cl Cl Cl O O N C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="23">0.060676 0.060681 0.065481 0.065482 0.071880 -0.004568 0.000776 -0.333494 -0.211692 -0.106131 0.745180 0.545136 -0.310639 -0.310646 -0.086503 -0.086504 -0.117508 -0.189489 -0.041183 0.250259 -0.031354 0.084549 -0.120389</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">-2.79306130e-01 -2.94815896e-04 -6.46955747e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.69400419e+02 1.91634727e-02 1.94557488e+02 -2.06322316e+01 3.58472687e-03 1.50051514e+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">-3.6176 -2.7982 -0.0012 0.0013 0.0024 2.6563 9.1817 14.9580 24.4640</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="75">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="75">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="75">8.8182 14.9371 24.4615 45.3643 65.5813 67.0658 70.6836 86.3114 107.0831 124.9551 153.4687 183.9830 194.7552 197.8477 201.1624 202.4154 213.4804 217.7732 253.8678 290.0466 314.5671 317.2706 324.9724 333.7652 346.8461 359.6440 360.8950 433.4630 439.4570 440.0526 521.1017 573.5876 579.4084 592.5429 611.0937 642.1286 649.4635 663.2123 674.9399 692.1517 695.0163 698.5148 748.4569 789.0244 824.6978 832.1257 866.1139 867.2741 886.4850 961.5472 968.6222 999.2241 1068.3110 1123.2597 1136.3872 1154.6626 1230.9210 1240.9366 1284.7578 1329.0958 1337.0590 1350.9470 1369.8826 1394.8306 1467.9825 1507.7766 1535.7065 1546.9014 1584.3730 1607.3821 1717.0154 3149.1454 3167.5062 3196.8554 3539.3577</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="75">17.5675 14.3806 21.0064 14.6382 17.3515 18.1389 12.4241 22.5017 18.9130 6.0326 15.3104 27.7869 6.3829 25.1394 27.4539 17.4706 34.7153 20.2697 13.7083 18.2745 18.8356 12.3765 25.5661 6.4243 15.8567 16.6754 12.9120 10.6428 3.1094 7.6344 11.5574 4.3216 11.3853 12.0815 12.3032 2.1794 7.7530 7.9948 9.6065 3.0927 2.6758 11.9266 11.1042 11.8047 12.5930 1.3315 1.6146 6.2145 10.6390 11.6844 1.3216 5.2469 11.8095 2.3892 3.6251 1.3628 5.4554 1.7250 2.1169 12.0389 12.0120 5.3850 6.8207 4.2018 2.7759 2.4249 11.9989 10.5266 4.7334 6.5223 10.2698 1.0926 1.0907 1.0957 1.0764</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="75">0.0008 0.0019 0.0074 0.0177 0.0440 0.0481 0.0366 0.0988 0.1278 0.0555 0.2125 0.5542 0.1426 0.5798 0.6546 0.4217 0.9322 0.5664 0.5205 0.9058 1.0981 0.7340 1.5908 0.4217 1.1239 1.2708 0.9908 1.1782 0.3538 0.8710 1.8491 0.8377 2.2520 2.4993 2.7070 0.5295 1.9268 2.0719 2.5784 0.8730 0.7615 3.4286 3.6650 4.3300 5.0463 0.5432 0.7136 2.7541 4.9260 6.3650 0.7306 3.0866 7.9410 1.7761 2.7582 1.0705 4.8701 1.5651 2.0587 12.5299 12.6522 5.7904 7.5412 4.8164 3.5245 3.2480 16.6728 14.8410 7.0006 9.9287 17.8386 6.3838 6.4476 6.5975 7.9449</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="75">0.0303 0.0091 0.0165 0.0053 1.6974 0.2368 3.5117 0.4612 0.3947 0.2124 2.8537 0.0343 2.0709 0.5255 0.3181 1.0665 0.0007 1.3848 3.1828 0.3146 0.1086 0.0001 0.8674 0.0329 2.9541 1.2483 4.6008 29.2192 8.9509 13.0172 3.2607 16.6486 6.9234 0.0332 7.1709 32.1737 15.7887 38.7757 3.6811 19.1578 51.9375 10.3145 76.4449 3.6076 0.2513 21.7657 58.3842 46.5273 110.8224 379.3580 1.3323 19.0410 160.7558 130.8947 378.6215 0.5267 8.6028 1.0533 11.6490 125.2231 39.0394 549.0932 58.3849 17.6865 116.8222 499.3874 0.4826 14.8827 99.4357 117.1392 310.0694 3.4879 0.9126 4.9558 44.1021</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="27">17 17 17 17 17 17 17 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="6075">0.19 -0.15 0.11 -0.19 -0.15 -0.11 -0.20 0.03 -0.14 0.20 0.03 0.14 0.00 0.12 0.00 0.00 -0.10 0.00 0.00 0.32 0.00 0.00 -0.22 0.00 0.00 0.05 0.00 0.00 -0.11 0.00 0.00 -0.14 0.00 0.00 -0.01 0.00 0.08 -0.10 0.06 -0.08 -0.10 -0.06 -0.09 -0.02 -0.06 0.09 -0.02 0.06 0.00 0.02 0.00 0.00 -0.09 0.00 0.00 0.17 0.00 0.00 -0.07 0.00 0.00 0.01 0.00 0.00 0.26 0.00 0.00 0.19 0.00 0.00 -0.22 0.00 0.00 -0.23 0.00 0.00 0.23 0.00 0.00 0.40 0.00 0.10 -0.09 -0.08 -0.10 -0.09 0.08 -0.10 0.05 0.09 0.10 0.05 -0.09 0.00 0.12 0.00 0.00 0.42 0.00 0.00 -0.02 0.00 0.00 -0.13 0.00 0.00 -0.25 0.00 0.00 -0.10 0.00 0.00 -0.08 0.00 0.00 -0.09 0.00 0.04 -0.05 -0.04 -0.04 -0.05 0.04 -0.04 0.01 0.04 0.04 0.01 -0.04 0.00 0.04 0.00 0.00 0.12 0.00 0.00 -0.27 0.00 0.00 -0.17 0.00 0.00 0.14 0.00 0.00 -0.25 0.00 0.00 -0.04 0.00 0.00 -0.01 0.00 0.00 0.26 0.00 0.00 -0.42 0.00 0.00 -0.39 0.00 -0.02 0.00 -0.25 -0.02 0.00 -0.25 0.08 0.00 0.14 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                  <atom elementType="C"
                        id="a22"
                        x3="-4.419251"
                        y3="0.000977"
                        z3="-1.676405"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-5.499829"
                        y3="0.000942"
                        z3="-0.770512"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.428347"
                        y3="-0.001027"
                        z3="1.743169"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.739279"
                        y3="-0.000556"
                        z3="2.173892"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.259206"
                        y3="0.000497"
                        z3="-1.929756"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.626061"
                        y3="0.00141"
                        z3="-2.750543"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a25" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a26" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a27" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">450.31559999999985</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H4Cl7NO2/c14-5-2-1-4(3-6(5)15)21-13(22)23-12-10(19)8(17)7(16)9(18)11(12)20/h1-3,21H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,22,18,12,23,21,17,15,16,14,13,11,20,7,6,5,3,4,2,1,10,9,8/E:(8,9)(10,11)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,22.1/rA:27ClClClClClClClOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;;;;;s8;s10;s1s11;s2s11;s3s14;s4s13;s5s15s16;s12;s12;s8s9s10;s6s18;s19;s7s21s22;s10;s18;s19;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
