<?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-KIMIK2077</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000231811</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="-1.72593"
                        y3="2.67493"
                        z3="-0.60499"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-1.72615"
                        y3="-2.67554"
                        z3="-0.60251"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="-4.75099"
                        y3="-2.68634"
                        z3="0.23643"/>
                  <atom elementType="Cl"
                        id="a4"
                        x3="-4.75077"
                        y3="2.68675"
                        z3="0.23395"/>
                  <atom elementType="Cl"
                        id="a5"
                        x3="-6.23436"
                        y3="0.00046"
                        z3="0.64709"/>
                  <atom elementType="Cl"
                        id="a6"
                        x3="4.7931"
                        y3="0.00178"
                        z3="3.18569"/>
                  <atom elementType="Cl"
                        id="a7"
                        x3="6.61243"
                        y3="-0.00127"
                        z3="-1.86582"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-0.61721"
                        y3="-0.00058"
                        z3="-1.05344"/>
                  <atom elementType="O"
                        id="a9"
                        x3="0.27228"
                        y3="0.00067"
                        z3="1.08039"/>
                  <atom elementType="N"
                        id="a10"
                        x3="1.60601"
                        y3="-0.00048"
                        z3="-0.87857"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.91523"
                        y3="-0.00028"
                        z3="-0.56088"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.92715"
                        y3="-0.00022"
                        z3="-0.33552"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.57339"
                        y3="1.22485"
                        z3="-0.37042"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.57349"
                        y3="-1.22517"
                        z3="-0.36928"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.92437"
                        y3="-1.21887"
                        z3="0.00504"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.92427"
                        y3="1.2190"
                        z3="0.00391"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.59584"
                        y3="0.00018"
                        z3="0.1911"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.99728"
                        y3="-0.0008"
                        z3="-1.2558"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.16521"
                        y3="0.00059"
                        z3="1.04967"/>
                  <atom elementType="C"
                        id="a20"
                        x3="0.4423"
                        y3="0.00002"
                        z3="-0.10798"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.48803"
                        y3="0.0008"
                        z3="1.49223"/>
                  <atom elementType="C"
                        id="a22"
                        x3="5.29731"
                        y3="-0.00056"
                        z3="-0.75281"/>
                  <atom elementType="C"
                        id="a23"
                        x3="5.5765"
                        y3="0.00024"
                        z3="0.61581"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.50512"
                        y3="-0.00108"
                        z3="-1.90183"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.82465"
                        y3="-0.00143"
                        z3="-2.33112"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.33743"
                        y3="0.00105"
                        z3="1.77073"/>
                  <atom elementType="H"
                        id="a27"
                        x3="6.60242"
                        y3="0.00041"
                        z3="0.98551"/>
               </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 a22" 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 a22" order="S"/>
                  <bond atomRefs2="a18 a25" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a26" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 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/c14-4-1-5(15)3-6(2-4)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:23,18,19,22,21,12,17,15,16,14,13,11,20,7,6,5,3,4,2,1,10,9,8/E:(2,3)(4,5)(8,9)(10,11)(14,15)(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;s6s19;s7s18;s21s22;s10;s18;s19;s23;/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-19352.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=000231811.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000231811</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 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">13 14 15 16 17 21 22 11 20 20 12 20 24 13 14 18 19 16 15 17 17 22 25 21 26 23 23 27</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="28">1.6959 1.6959 1.7001 1.7001 1.7008 1.7207 1.7229 1.3883 1.42 1.2005 1.4284 1.3957 1.0282 1.4037 1.4037 1.4114 1.4055 1.4018 1.4018 1.4041 1.4041 1.3939 1.0891 1.3949 1.0978 1.3975 1.3968 1.0905</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 22 12 12 21 8 8 9 6 6 19 7 7 18 21 21 22</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 22 25 25 21 26 26 9 10 10 19 23 23 18 23 23 22 27 27</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="43">117.4757 124.143 117.9763 117.8807 119.1239 119.1227 121.5473 116.9605 122.0968 120.9428 119.5517 121.4717 118.9757 119.552 121.4714 118.9757 120.0676 119.9238 120.0086 120.0677 119.9238 120.0085 119.7603 119.7602 120.4795 118.1538 121.574 120.2721 118.2497 121.3068 120.4435 123.6021 104.7439 131.654 118.71 118.6289 122.6611 118.6063 118.7123 122.6814 117.3112 121.3418 121.347</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 19 19 7 7 18 18</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 22 22 22 22 21 21 21 21 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 22 25 22 25 21 26 21 26 4 17 4 17 3 17 3 17 5 16 5 16 5 15 5 15 7 23 7 23 6 23 6 23 22 27 22 27 21 27 21 27</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="60">92.5577 -92.5764 0.0045 179.9988 179.9998 -0.0004 0.0 179.9998 -179.9965 -0.0028 0.0033 179.997 -5.7122 173.9414 179.551 -0.7954 5.7123 -173.9413 -179.5508 0.7956 179.9999 -0.0002 0.0001 179.9999 -179.9998 0.0002 0.0 -179.9999 -0.0279 -179.9404 -179.6746 0.4129 0.0277 179.9401 179.6744 -0.4132 -0.0139 179.9623 -179.9264 0.0498 0.014 -179.9622 179.9266 -0.0496 179.9999 -0.0001 0.0 -180.0 180.0 0.0 -0.0001 179.9999 180.0 0.0 0.0 -179.9999 -180.0 0.0 0.0001 -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= 10923 LenP2D= 32044.</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">0.01316 0.01427 0.01528 0.01653 0.01748 0.01787 0.01846 0.01993 0.02022 0.02034 0.02036 0.02046 0.02046 0.02051 0.02052 0.02052 0.02056 0.02059 0.02084 0.02121 0.02127 0.02138 0.02142 0.02152 0.15652 0.15975 0.16000 0.16006 0.16525 0.22800 0.23491 0.23704 0.24213 0.24887 0.24943 0.24999 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25137 0.25160 0.26830 0.31905 0.33368 0.33647 0.34691 0.34902 0.35080 0.35824 0.35880 0.35997 0.36393 0.41155 0.41612 0.41700 0.41885 0.42180 0.43056 0.44193 0.44920 0.44972 0.45105 0.45309 0.45478 0.46098 0.46362 0.47095 0.47840 0.52544 1.01975</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.02380730D-06.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00111723 0.00000076</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000030 0.00000007</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">3.39287 3.39287 3.39452 3.39452 3.39509 3.43362 3.43518 2.65456 2.73926 2.35071 2.68435 2.60079 1.93304 2.66866 2.66866 2.68374 2.68157 2.66887 2.66887 2.67647 2.67647 2.65305 2.06846 2.65593 2.06208 2.66205 2.66121 2.06308 2.04270 2.21837 2.05409 2.01072 2.09337 2.09335 2.09453 2.04262 2.13545 2.10511 2.06875 2.11691 2.09753 2.06875 2.11691 2.09752 2.09425 2.09913 2.08980 2.09425 2.09913 2.08980 2.09300 2.09300 2.09718 2.07152 2.11318 2.09849 2.05739 2.10696 2.11883 2.16116 1.84979 2.27224 2.06511 2.06308 2.15499 2.07039 2.07134 2.14145 2.03591 2.12383 2.12345 1.60413 -1.60438 -0.00001 -3.14138 -3.14157 0.00003 0.00001 -3.14157 3.14149 0.00014 -0.00009 -3.14145 -0.07280 3.06971 3.13576 -0.00491 0.07281 -3.06971 -3.13575 0.00492 -3.14158 0.00001 0.00000 -3.14159 3.14158 -0.00002 0.00000 3.14159 0.00358 -3.13922 -3.13895 0.00143 -0.00359 3.13920 3.13895 -0.00144 -0.00076 3.14075 3.13963 -0.00204 0.00076 -3.14076 -3.13963 0.00204 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="131">-0.00008 -0.00008 -0.00045 -0.00045 -0.00049 0.00017 0.00012 -0.00036 0.00028 -0.00075 0.00007 -0.00027 -0.00010 0.00014 0.00014 -0.00004 0.00002 -0.00005 -0.00005 0.00003 0.00003 0.00003 -0.00001 -0.00009 -0.00003 0.00009 -0.00003 -0.00002 0.00008 -0.00019 0.00011 0.00008 0.00009 0.00009 -0.00018 0.00004 -0.00006 0.00002 -0.00008 -0.00003 0.00011 -0.00008 -0.00003 0.00011 0.00006 -0.00004 -0.00002 0.00006 -0.00004 -0.00002 -0.00001 -0.00001 0.00001 -0.00005 0.00005 0.00000 -0.00003 0.00000 0.00002 0.00011 -0.00012 0.00001 -0.00004 -0.00005 0.00009 -0.00009 -0.00003 0.00012 -0.00015 0.00008 0.00007 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00001 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 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 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">0.00015 0.00015 -0.00003 -0.00003 -0.00004 0.00028 0.00021 -0.00021 0.00015 -0.00007 -0.00017 -0.00012 0.00005 0.00000 0.00000 0.00003 -0.00006 -0.00012 -0.00012 -0.00004 -0.00004 -0.00010 -0.00007 -0.00017 0.00009 0.00001 -0.00002 -0.00010 -0.00019 -0.00085 0.00029 0.00056 0.00012 0.00012 -0.00025 0.00041 -0.00057 0.00016 -0.00017 0.00000 0.00017 -0.00017 0.00000 0.00017 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00002 0.00002 -0.00004 -0.00024 0.00016 0.00008 -0.00014 -0.00001 0.00015 0.00006 0.00012 -0.00018 -0.00013 -0.00010 0.00022 -0.00017 -0.00010 0.00027 -0.00028 0.00012 0.00016 0.00012 -0.00012 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00002 0.00002 -0.00023 -0.00019 0.00000 0.00004 0.00023 0.00019 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00003 -0.00009 -0.00001 0.00005 -0.00003 0.00009 0.00001 0.00007 -0.00006 0.00015 0.00002 -0.00007 0.00006 -0.00015 -0.00002 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">-0.00036 -0.00036 -0.00142 -0.00142 -0.00153 0.00036 0.00026 -0.00075 0.00063 -0.00078 0.00048 -0.00040 -0.00028 0.00034 0.00034 -0.00012 0.00018 -0.00007 -0.00007 0.00011 0.00012 0.00012 -0.00002 -0.00012 -0.00021 0.00020 -0.00009 -0.00005 0.00044 -0.00009 0.00020 -0.00011 0.00033 0.00034 -0.00062 -0.00026 0.00039 -0.00013 -0.00028 -0.00012 0.00040 -0.00028 -0.00012 0.00040 0.00026 -0.00016 -0.00010 0.00026 -0.00015 -0.00010 -0.00002 -0.00001 0.00003 -0.00008 0.00018 -0.00010 -0.00002 0.00003 -0.00002 0.00023 -0.00059 0.00036 -0.00014 -0.00022 0.00036 -0.00033 -0.00012 0.00045 -0.00059 0.00035 0.00023 -0.00043 0.00047 0.00038 -0.00067 -0.00003 -0.00005 0.00003 0.00001 0.00065 -0.00049 0.00059 -0.00055 0.00021 0.00088 -0.00072 -0.00005 -0.00020 -0.00088 0.00073 0.00005 -0.00002 -0.00002 -0.00001 0.00000 0.00002 0.00002 0.00000 0.00000 0.00072 0.00046 0.00004 -0.00022 -0.00073 -0.00047 -0.00003 0.00023 0.00016 -0.00025 -0.00010 -0.00051 -0.00016 0.00025 0.00010 0.00051 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="131">-0.00021 -0.00021 -0.00145 -0.00145 -0.00157 0.00064 0.00046 -0.00095 0.00077 -0.00085 0.00031 -0.00052 -0.00023 0.00034 0.00034 -0.00010 0.00012 -0.00019 -0.00019 0.00007 0.00007 0.00002 -0.00009 -0.00029 -0.00011 0.00020 -0.00010 -0.00014 0.00026 -0.00093 0.00049 0.00044 0.00045 0.00046 -0.00087 0.00015 -0.00018 0.00003 -0.00045 -0.00011 0.00057 -0.00046 -0.00011 0.00057 0.00027 -0.00015 -0.00013 0.00027 -0.00014 -0.00013 0.00000 0.00000 -0.00001 -0.00032 0.00033 -0.00002 -0.00016 0.00002 0.00014 0.00029 -0.00047 0.00018 -0.00026 -0.00032 0.00059 -0.00050 -0.00022 0.00072 -0.00086 0.00047 0.00039 -0.00030 0.00034 0.00037 -0.00064 -0.00003 -0.00004 0.00003 0.00001 0.00062 -0.00048 0.00057 -0.00053 -0.00002 0.00069 -0.00072 -0.00001 0.00003 -0.00069 0.00073 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00067 0.00050 -0.00006 -0.00023 -0.00068 -0.00050 0.00006 0.00024 0.00023 -0.00031 0.00005 -0.00049 -0.00023 0.00031 -0.00006 0.00048 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="131">3.39267 3.39266 3.39307 3.39307 3.39352 3.43426 3.43565 2.65360 2.74003 2.34986 2.68466 2.60027 1.93282 2.66900 2.66900 2.68364 2.68169 2.66868 2.66868 2.67654 2.67654 2.65307 2.06837 2.65563 2.06197 2.66226 2.66111 2.06294 2.04296 2.21743 2.05458 2.01117 2.09382 2.09381 2.09365 2.04277 2.13527 2.10514 2.06830 2.11679 2.09809 2.06829 2.11680 2.09809 2.09452 2.09899 2.08968 2.09452 2.09899 2.08967 2.09300 2.09301 2.09718 2.07120 2.11352 2.09847 2.05723 2.10698 2.11897 2.16145 1.84931 2.27242 2.06485 2.06276 2.15558 2.06989 2.07112 2.14217 2.03505 2.12430 2.12384 1.60383 -1.60404 0.00036 3.14116 3.14159 -0.00001 0.00004 -3.14156 -3.14107 -0.00034 0.00048 3.14121 -0.07282 3.07040 3.13504 -0.00493 0.07284 -3.07040 -3.13502 0.00493 3.14158 -0.00001 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14158 0.00425 -3.13872 -3.13901 0.00120 -0.00427 3.13870 3.13902 -0.00121 -0.00053 3.14044 3.13968 -0.00253 0.00053 -3.14045 -3.13968 0.00253 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00001 -3.14158 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000751 0.000120 0.003837 0.001117</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">-2.626594e-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 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">13 14 15 16 17 21 22 11 20 20 12 20 24 13 14 18 19 16 15 17 17 22 25 21 26 23 23 27</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="28">1.7954 1.7954 1.7963 1.7963 1.7966 1.817 1.8178 1.4047 1.4496 1.2439 1.4205 1.3763 1.0229 1.4122 1.4122 1.4202 1.419 1.4123 1.4123 1.4163 1.4163 1.4039 1.0946 1.4055 1.0912 1.4087 1.4083 1.0917</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0004|-DE/DX =   -0.0004|-DE/DX =   -0.0005|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =   -0.0004|-DE/DX =    0.0003|-DE/DX =   -0.0008|-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 =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-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 22 12 12 21 8 8 9 6 6 19 7 7 18 21 21 22</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 22 25 25 21 26 26 9 10 10 19 23 23 18 23 23 22 27 27</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="43">117.0382 127.1032 117.6907 115.206 119.941 119.9402 120.0075 117.0336 122.3525 120.6138 118.5308 121.2898 120.1793 118.5307 121.2901 120.1792 119.9917 120.2714 119.7369 119.9918 120.2714 119.7367 119.9201 119.9202 120.1597 118.6892 121.0764 120.2344 117.88 120.7198 121.4003 123.8252 105.9849 130.1899 118.3221 118.206 123.4719 118.6248 118.6791 122.6961 116.649 121.6862 121.6648</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-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 19 19 7 7 18</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 22 22 22 22 21 21 21 21 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 22 25 22 25 21 26 21 26 4 17 4 17 3 17 3 17 5 16 5 16 5 15 5 15 7 23 7 23 6 23 6 23 22 27 22 27 21 27 21</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="59">91.9101 -91.9243 -0.0004 180.0121 180.0012 0.0017 0.0005 -179.9989 -180.0059 0.0078 -0.0052 180.0084 -4.1711 175.8815 179.6659 -0.2815 4.1716 -175.8812 -179.6654 0.2818 180.0007 0.0005 0.0002 -180.0 -180.0008 -0.0009 -0.0002 179.9996 0.2053 -179.8638 -179.8487 0.0822 -0.2057 179.8629 179.8486 -0.0828 -0.0436 179.952 179.8876 -0.1168 0.0434 -179.9522 -179.8873 0.1171 179.9998 -0.0001 0.0 -179.9999 -180.0 0.0001 0.0002 -179.9997 -179.9999 0.0 0.0 179.9999 -179.9999 0.0002 0.0</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="-1.725927"
                                 y3="2.674927"
                                 z3="-0.604985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-1.726151"
                                 y3="-2.675542"
                                 z3="-0.602505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="-4.750988"
                                 y3="-2.686338"
                                 z3="0.236428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a4"
                                 x3="-4.750767"
                                 y3="2.68675"
                                 z3="0.233952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a5"
                                 x3="-6.234361"
                                 y3="0.000459"
                                 z3="0.64709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a6"
                                 x3="4.793099"
                                 y3="0.001781"
                                 z3="3.185695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a7"
                                 x3="6.612426"
                                 y3="-0.001271"
                                 z3="-1.86582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.617208"
                                 y3="-0.000575"
                                 z3="-1.053435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.272276"
                                 y3="0.000673"
                                 z3="1.080389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="1.606009"
                                 y3="-0.00048"
                                 z3="-0.878573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.915228"
                                 y3="-0.000279"
                                 z3="-0.560879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.927146"
                                 y3="-0.000217"
                                 z3="-0.33552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.573393"
                                 y3="1.224848"
                                 z3="-0.370417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.573493"
                                 y3="-1.225173"
                                 z3="-0.369284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.924372"
                                 y3="-1.218869"
                                 z3="0.005038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.924271"
                                 y3="1.219001"
                                 z3="0.003914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.59584"
                                 y3="0.000179"
                                 z3="0.191096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.997281"
                                 y3="-0.000802"
                                 z3="-1.2558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.165207"
                                 y3="0.000589"
                                 z3="1.049673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.442298"
                                 y3="0.000017"
                                 z3="-0.107982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.488032"
                                 y3="0.000796"
                                 z3="1.492233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="5.297311"
                                 y3="-0.00056"
                                 z3="-0.752811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.576497"
                                 y3="0.000235"
                                 z3="0.615806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.505115"
                                 y3="-0.001076"
                                 z3="-1.901826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.82465"
                                 y3="-0.001429"
                                 z3="-2.33112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.337433"
                                 y3="0.001046"
                                 z3="1.770731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="6.60242"
                                 y3="0.00041"
                                 z3="0.985511">
                              <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 a22" 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 a22" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a26" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a23 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/c14-4-1-5(15)3-6(2-4)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:23,18,19,22,21,12,17,15,16,14,13,11,20,7,6,5,3,4,2,1,10,9,8/E:(2,3)(4,5)(8,9)(10,11)(14,15)(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;s6s19;s7s18;s21s22;s10;s18;s19;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 5.350470 0.000000 6.213061 3.139039 0.000000 3.139046 6.213062 5.373089 0.000000 5.389476 5.389474 3.096436 3.096432 0.000000 8.000791 8.001196 10.344745 10.344430 11.315891 0.000000 8.847591 8.847573 11.864072 11.864091 13.090250 5.369149 0.000000 2.930644 2.930621 5.095607 5.095625 5.868918 6.873256 7.275134 0.000000 3.739644 3.740049 5.758948 5.758683 6.521048 4.986999 6.991255 2.311793 0.000000 4.281875 4.281993 6.990599 6.990531 7.987431 5.164864 5.102829 2.230083 2.369890 0.000000 2.682258 2.682259 3.986495 3.986498 4.484875 7.683650 8.626920 1.388333 2.734764 3.535539 0.000000 5.374020 5.374181 8.154515 8.154412 9.214051 3.985065 3.990377 3.616331 3.008843 1.428394 4.847615 0.000000 1.695863 3.998090 4.517472 2.691352 3.992134 8.270854 9.387165 2.407246 3.420713 4.384866 1.403707 5.635418 0.000000 3.998087 1.695863 2.691352 4.517472 3.992135 8.271032 9.387154 2.407229 3.420914 4.384916 1.403705 5.635485 2.450021 0.000000 4.512974 2.706138 1.700088 3.998649 2.689803 9.359533 10.770644 3.679937 4.500613 5.731523 2.416999 6.967381 2.817421 1.401796 0.000000 2.706140 4.512975 3.998649 1.700088 2.689802 9.359375 10.770652 3.679948 4.500459 5.731484 2.417000 6.967325 1.401795 2.817422 2.437870 0.000000 4.003052 4.003049 2.691375 2.691376 1.700789 9.854938 11.395443 4.168737 4.948676 6.293419 2.784088 7.541395 2.430103 2.430103 1.404124 1.404126 0.000000 6.351236 6.351276 9.272058 9.272035 10.407088 4.512229 2.685351 4.618924 4.396981 2.420843 5.953207 1.411419 6.742394 6.742408 8.113322 8.113309 8.714083 0.000000 5.814909 5.815217 8.399231 8.399018 9.408185 2.685633 4.514800 4.327786 2.893094 2.479765 5.329606 1.405501 6.037135 6.037268 7.269145 7.269033 7.808393 2.451031 0.000000 3.478988 3.479273 5.857076 5.856908 6.719219 5.456902 6.415643 1.420012 1.200472 1.395720 2.400634 2.495244 3.265498 3.265634 4.535004 4.534905 5.047007 3.735691 2.958783 0.000000 7.082555 7.082851 9.703465 9.703248 10.755649 1.720721 3.973610 5.704726 4.235825 3.731860 6.724359 2.403549 7.404829 7.404957 8.629477 8.629366 9.176584 2.791509 1.394893 4.350707 0.000000 7.517044 7.517123 10.447981 10.447928 11.616333 3.970650 1.722880 5.922154 5.348981 3.693444 7.215092 2.406619 7.974699 7.974730 9.332634 9.332606 9.938078 1.393943 2.791920 4.897648 2.386453 0.000000 7.872084 7.872276 10.677947 10.677807 11.810899 2.686642 2.689167 6.414698 5.324528 4.242398 7.583570 2.814975 8.300182 8.300263 9.598217 9.598145 10.181199 2.448843 2.450012 5.184966 1.397455 1.396803 0.000000 4.391175 4.391137 7.135936 7.135966 8.148403 6.057534 5.107438 2.285612 3.226996 1.028215 3.673811 2.115535 4.525741 4.525720 5.882047 5.882063 6.449959 2.574537 3.386333 2.085056 4.518565 3.962447 4.786922 0.000000 6.399323 6.399249 9.345727 9.345784 10.490636 5.601174 2.826340 4.621967 4.925217 2.651841 6.006659 2.188135 6.803166 6.803130 8.184567 8.184596 8.790121 1.089089 3.444507 4.047549 3.880478 2.158655 3.428315 2.358927 0.000000 5.413369 5.413787 7.734457 7.734163 8.645127 2.834152 5.612493 4.087275 2.177486 2.748417 4.849900 2.187249 5.495309 5.495496 6.619371 6.619214 7.110944 3.451809 1.097786 2.668539 2.168556 3.889620 3.438806 3.765692 4.363141 0.000000 8.890674 8.890872 11.691006 11.690856 12.841241 2.848588 2.851349 7.502022 6.330855 5.332817 8.656885 3.905478 9.355925 9.356009 10.642430 10.642355 11.226403 3.436601 3.437812 6.256423 2.174259 2.173723 1.090504 5.858262 4.326205 4.336667 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2911431 0.0602918 0.0574272</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  </module>
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                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
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                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                              <property dictRef="g:atomicType">
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                           <atom elementType="Cl"
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                           <atom elementType="Cl"
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                                 x3="-6.367198"
                                 y3="0.000821"
                                 z3="0.706858">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="Cl"
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                                 x3="4.898453"
                                 y3="0.001768"
                                 z3="3.286739">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="Cl"
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                                 x3="6.690517"
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                           <atom elementType="O"
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                                 x3="-0.620409"
                                 y3="-0.000892"
                                 z3="-1.099462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.250503"
                                 y3="0.000381"
                                 z3="1.11359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="1.620371"
                                 y3="-0.000681"
                                 z3="-0.82924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.938758"
                                 y3="-0.000456"
                                 z3="-0.614463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.940697"
                                 y3="-0.000274"
                                 z3="-0.305265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.614206"
                                 y3="1.222782"
                                 z3="-0.410139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.614551"
                                 y3="-1.2233"
                                 z3="-0.408933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.967779"
                                 y3="-1.227426"
                                 z3="-0.00475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.967431"
                                 y3="1.227694"
                                 z3="-0.005954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.644867"
                                 y3="0.000328"
                                 z3="0.195627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.007287"
                                 y3="-0.00066"
                                 z3="-1.242966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.204326"
                                 y3="0.000474"
                                 z3="1.089058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.443788"
                                 y3="-0.0004"
                                 z3="-0.115244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.547121"
                                 y3="0.000811"
                                 z3="1.504036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="5.326634"
                                 y3="-0.000292"
                                 z3="-0.763016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.636373"
                                 y3="0.000448"
                                 z3="0.610751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.512649"
                                 y3="-0.001235"
                                 z3="-1.846474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.812623"
                                 y3="-0.001237"
                                 z3="-2.320099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.386134"
                                 y3="0.000778"
                                 z3="1.811065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="6.668882"
                                 y3="0.000726"
                                 z3="0.965445">
                              <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 a22" 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 a22" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a26" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a23 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/c14-4-1-5(15)3-6(2-4)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:23,18,19,22,21,12,17,15,16,14,13,11,20,7,6,5,3,4,2,1,10,9,8/E:(2,3)(4,5)(8,9)(10,11)(14,15)(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;s6s19;s7s18;s21s22;s10;s18;s19;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 5.508653 0.000000 6.419668 3.242803 0.000000 3.242800 6.419672 5.572397 0.000000 5.579924 5.579925 3.217972 3.217978 0.000000 8.184816 8.185653 10.559563 10.558892 11.557278 0.000000 8.938385 8.939332 12.051728 12.051013 13.328230 5.548893 0.000000 2.994309 2.994286 5.219946 5.219960 6.023984 7.049581 7.361960 0.000000 3.825960 3.826370 5.852672 5.852392 6.630189 5.130888 7.137948 2.378254 0.000000 4.327977 4.328458 7.102839 7.102539 8.133933 5.261854 5.195756 2.257015 2.377210 0.000000 2.764042 2.764039 4.102504 4.102509 4.621361 7.871901 8.734289 1.404731 2.789092 3.565604 0.000000 5.421271 5.421992 8.267680 8.267196 9.362762 4.090881 4.100637 3.648592 3.041430 1.420496 4.889241 0.000000 1.795432 4.086342 4.624730 2.785250 4.101929 8.461550 9.512728 2.438805 3.467359 4.427658 1.412194 5.688920 0.000000 4.086344 1.795431 2.785247 4.624736 4.101929 8.461916 9.513126 2.438795 3.467566 4.427870 1.412193 5.689229 2.446083 0.000000 4.623472 2.802163 1.796303 4.111887 2.787864 9.537027 10.906224 3.729299 4.533443 5.780321 2.448292 7.023052 2.828431 1.412305 0.000000 2.802159 4.623475 4.111886 1.796304 2.787867 9.536698 10.905876 3.729308 4.533282 5.780159 2.448295 7.022800 1.412305 2.828435 2.455120 0.000000 4.114167 4.114171 2.792432 2.792434 1.796603 10.031447 11.539428 4.227708 4.980693 6.348509 2.824761 7.602083 2.446411 2.446414 1.416326 1.416326 0.000000 6.375526 6.376336 9.379545 9.378984 10.556124 4.616536 2.778628 4.629920 4.434724 2.422506 5.979169 1.420175 6.784879 6.785219 8.163321 8.163037 8.770936 0.000000 5.906170 5.906919 8.538977 8.538443 9.579152 2.774863 4.634610 4.406611 2.953925 2.487727 5.417869 1.419028 6.131635 6.131961 7.358210 7.357936 7.899877 2.466391 0.000000 3.543370 3.543588 5.969849 5.969714 6.860421 5.605134 6.514791 1.449552 1.243942 1.376278 2.434285 2.504129 3.306730 3.306838 4.580363 4.580285 5.098141 3.737684 3.011796 0.000000 7.178380 7.179241 9.856294 9.855649 10.943394 1.816993 4.077622 5.786326 4.314322 3.742999 6.823098 2.419539 7.512782 7.513152 8.734331 8.734009 9.284642 2.799543 1.405455 4.411283 0.000000 7.560945 7.561858 10.574347 10.573681 11.785849 4.072329 1.817821 5.956552 5.411909 3.706854 7.266910 2.429451 8.042225 8.042609 9.405687 9.405357 10.017476 1.403933 2.816802 4.925627 2.397325 0.000000 7.953905 7.954843 10.830751 10.830045 12.003956 2.775867 2.782932 6.486305 5.409292 4.266362 7.673576 2.847061 8.402880 8.403278 9.701869 9.701521 10.289617 2.467831 2.478635 5.243092 1.408697 1.408253 0.000000 4.402027 4.402420 7.232122 7.231880 8.283206 6.149273 5.179220 2.260080 3.217918 1.022922 3.664705 2.101106 4.537864 4.538034 5.910210 5.910080 6.487309 2.566601 3.388086 2.034607 4.520392 3.964892 4.800319 0.000000 6.391117 6.391864 9.431419 9.430905 10.620322 5.711013 2.899743 4.598013 4.947618 2.651156 5.998964 2.195407 6.815446 6.815759 8.209692 8.209432 8.823719 1.094582 3.463002 4.026219 3.894034 2.171805 3.451949 2.348234 0.000000 5.528946 5.529578 7.885391 7.884930 8.822703 2.913651 5.725811 4.184551 2.246639 2.749110 4.958616 2.187783 5.606286 5.606569 6.721449 6.721210 7.214195 3.457635 1.091207 2.735576 2.182690 3.907997 3.464796 3.760395 4.370514 0.000000 8.974729 8.975711 11.847100 11.846337 13.038645 2.919388 2.930330 7.576121 6.420088 5.358018 8.751433 3.938790 9.463688 9.464105 10.751195 10.750824 11.339909 3.458492 3.466760 6.318203 2.189052 2.188426 1.091733 5.873128 4.353506 4.365433 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2725655 0.0584211 0.0556121</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= 255 255 255 258 258 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= 10824 LenP2D= 31626.</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= 255 255 255 255 255 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">-3921.52641275956</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3921.48410229931</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.042310460248</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3921.74554036231</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.261438063004</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3921.55485503716</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.190685325152</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3921.86042499637</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.305569959209</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3921.87081034655</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010385350180</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3921.87279606026</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001985713712</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3921.87287755757</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000081497314</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3921.87288819721</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010639634</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3921.87288961516</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001417950</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3921.87298004082</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000090425659</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3921.87298682492</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006784105</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3921.87298653136</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000293565</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3921.87298688100</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000349644</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3921.87298688406</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003062</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3921.87298688438</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000313</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3921.87298688443</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000059</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3921.87298688448</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000041</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">-3921.87298688</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">3.911451891351e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.499843872622e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.310155619434e+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=   402653184 MDV=   402475115</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402475115 LenY=   402388238</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">-2.80263563e-02 -5.42995956e-04 -1.01039614e+00</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">0.026563418 0.043366071 -0.007442942</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.026560796 -0.043374681 -0.007402482</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024122728 -0.044812478 0.006757868</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024118906 0.044821522 0.006716544</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.049166310 0.000007892 0.013656093</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007967004 0.000025958 0.044700978</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.034884212 -0.000018773 -0.029344739</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000618498 -0.000006133 -0.014437064</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005203182 0.000041905 0.066380887</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003002922 0.000010538 0.012835924</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004320868 0.000000713 -0.000830662</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012767315 -0.000005109 -0.011353902</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016998673 -0.037029451 0.004206267</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016996465 0.037032816 0.004171753</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016774171 0.027971632 -0.003841045</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016772328 -0.027976437 -0.003815103</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.032401483 -0.000004876 -0.009342050</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005230598 0.000000694 0.001109595</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010611047 0.000004908 0.007956352</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021668884 -0.000052013 -0.070560793</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003750223 -0.000016425 -0.027863203</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018850268 0.000009857 0.015329247</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005465543 0.000001443 0.002668875</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002885435 0.000004427 0.006837593</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001051371 -0.000001851 -0.003449454</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003377298 -0.000002262 -0.003858380</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001253827 0.000000115 0.000213843</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.070560793</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.021152589</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">-3921.90765387710</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3921.90795777410</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000303897002</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3921.90794833159</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000009442510</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3921.90796025329</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011921702</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3921.90838935925</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000429105962</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3921.90839299300</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003633750</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3921.90838949838</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003494620</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3921.90839457789</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005079506</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3921.90839476014</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000182246</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3921.90839476060</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000460</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3921.90839476081</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000211</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3921.90839476093</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000119</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3921.90839476087</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000056</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">-3921.90839476</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">3.909700705495e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.486983453544e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.246820531175e+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=   402653184 MDV=   402475115</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402475115 LenY=   402388238</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">-100.745097 -100.745096 -100.742877 -100.742749 -100.742748 -100.724273 -100.719294 -18.850651 -18.794804 -14.087598 -10.092746 -10.030318 -10.022870 -10.021725 -10.021672 -10.019520 -10.019503 -10.000772 -9.996781 -9.994066 -9.948735 -9.945005 -9.939486 -9.223804 -9.223791 -9.221654 -9.221527 -9.221504 -9.203265 -9.198280 -7.050378 -7.050377 -7.048306 -7.048176 -7.048175 -7.035621 -7.035620 -7.034797 -7.034796 -7.033502 -7.033357 -7.033356 -7.032522 -7.032407 -7.032406 -7.029225 -7.024253 -7.015197 -7.014819 -7.010267 -7.009765 -1.059087 -0.986237 -0.918424 -0.890183 -0.852173 -0.843566 -0.835243 -0.811499 -0.808694 -0.798981 -0.781017 -0.772285 -0.723932 -0.701105 -0.695499 -0.694991 -0.645162 -0.597255 -0.591204 -0.588376 -0.555218 -0.541912 -0.523332 -0.504800 -0.483086 -0.480207 -0.457250 -0.448806 -0.444451 -0.440223 -0.437180 -0.426359 -0.421714 -0.413088 -0.410638 -0.402791 -0.391262 -0.387901 -0.373362 -0.369843 -0.358464 -0.347767 -0.337025 -0.330309 -0.322981 -0.319702 -0.319275 -0.314153 -0.308734 -0.301800 -0.297003 -0.294062 -0.291309 -0.282676 -0.278323 -0.275904 -0.275727 -0.251406 -0.248808 -0.241961 -0.233955 -0.112263 -0.095477 -0.093310 -0.083610 -0.072898 -0.055859 -0.051762 -0.041116 -0.031555 -0.013421 -0.010862 0.010716 0.029394 0.032922 0.055915 0.067031 0.098180 0.119548 0.131041 0.135676 0.152577 0.161007 0.170083 0.188875 0.199896 0.204270 0.206487 0.217588 0.223470 0.236463 0.241268 0.250940 0.260006 0.267196 0.276420 0.286058 0.306292 0.308904 0.311096 0.312517 0.314070 0.323224 0.324310 0.330278 0.334835 0.335983 0.337950 0.355192 0.355921 0.367170 0.372984 0.377157 0.379557 0.382355 0.390587 0.397613 0.405198 0.411015 0.438098 0.447153 0.448968 0.463472 0.466888 0.475789 0.485604 0.486755 0.495041 0.498614 0.511904 0.539774 0.547788 0.554911 0.568537 0.577622 0.583846 0.592537 0.603816 0.611660 0.615723 0.624629 0.635587 0.639086 0.649901 0.654085 0.659586 0.666239 0.676597 0.684205 0.686989 0.695734 0.703190 0.704926 0.718560 0.739574 0.766295 0.767561 0.771009 0.787292 0.791684 0.796938 0.812389 0.840334 0.851369 0.853488 0.874867 0.889769 0.908043 0.928853 0.931693 0.941620 0.952634 0.971166 0.986764 0.988709 0.998299 0.999807 1.059246 1.088048 1.108591 1.123948 1.157227 1.168763 1.198995 1.201613 1.248075 1.264910 1.321566 1.368692 1.432457 1.676015 1.715750 5.800860 5.810494 5.830687 5.831439 5.839976 5.851149 5.852126 5.856952 5.863005 5.864311 5.873581 5.874829 5.880860 5.882044 5.888509 5.890259 5.893434 5.897011 5.902082 5.925201 5.983413 8.600931 8.757193 8.786955 8.842888 8.848908 8.900928 8.937722 22.177391 22.245468 22.342136 22.488335 22.490628 22.492327 22.516168 22.598378 22.610502 22.623565 22.651593 22.740474 22.742165 31.452971 41.499636 41.509769 217.480124 217.651999 217.691803 217.754835 217.762207 217.821551 217.852822</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="294">137.016838 137.016846 137.016829 137.016808 137.016847 137.016868 137.016858 29.115269 29.116714 22.044289 15.959013 15.955600 15.955738 15.954583 15.956252 15.954140 15.955550 15.957189 15.956524 15.956186 15.953738 15.953952 15.953381 21.398606 21.398576 21.398467 21.398485 21.398427 21.398120 21.398141 20.478470 20.478481 20.478287 20.478284 20.478299 20.498293 20.498295 20.498821 20.498826 20.498167 20.498190 20.498201 20.498828 20.498868 20.498861 20.478845 20.478834 20.497718 20.497769 20.497656 20.497871 2.429269 2.733771 2.043651 1.919452 2.373661 1.905893 2.500699 2.892361 2.555398 3.030527 2.561427 2.400570 2.202949 2.225751 2.050619 2.521145 1.929122 1.892758 2.090957 1.758518 1.958838 1.812092 1.388405 1.620342 2.134324 1.445846 1.625247 2.192506 1.488512 1.992353 2.190291 1.686374 1.870244 1.873550 2.052248 2.086351 2.085257 1.301845 1.604481 1.601184 1.848882 1.965322 1.703350 1.750445 2.263973 2.257915 2.322326 2.368992 2.360481 2.508358 2.547250 2.258451 2.411263 2.424464 2.678627 2.241602 2.439133 2.060261 2.068897 1.775151 1.635721 2.799934 1.852118 1.839921 1.856669 1.591012 2.788358 2.744061 2.926288 2.224408 3.168267 2.674114 3.030939 2.225951 1.841464 2.568095 1.849224 1.546382 2.349538 1.766147 1.557024 1.415820 1.897673 1.153313 1.976982 1.811679 1.768292 1.709282 2.164410 1.675820 1.406067 1.421313 1.175741 1.231403 1.521455 1.341750 1.773139 1.438238 1.535606 1.814265 2.057022 2.072625 1.595283 2.741221 2.041430 2.397431 2.009062 1.648196 2.052997 1.989911 1.629790 1.990045 1.622039 2.598253 1.582577 2.097959 2.460260 1.914373 1.773354 1.962651 1.695489 2.699952 2.496855 2.453511 3.018129 2.557911 2.763931 2.211786 3.186706 2.253624 3.116280 2.389221 2.200186 2.682504 2.232637 3.014245 2.802412 2.963308 3.109710 2.924248 3.032570 2.957700 3.015524 3.104995 3.031020 3.150271 3.164570 2.953677 2.755402 3.200475 3.194622 3.062780 2.861943 3.013731 2.747928 2.821667 2.684512 2.724260 2.978585 2.819590 2.930874 2.972905 2.748400 2.832673 2.872980 2.883184 3.018176 2.941741 2.980927 2.988590 3.326630 2.972523 2.882738 3.006057 3.077685 2.990955 3.076629 3.162918 2.965794 3.533640 3.904280 3.412302 3.803675 3.297500 4.148445 3.063681 4.173603 3.188509 3.229879 3.704255 5.095396 5.417157 16.522106 16.518891 16.515775 16.523282 16.568330 16.518620 16.517310 16.545688 16.517228 16.524322 16.517951 16.567021 16.539484 16.543983 16.561478 16.574416 16.592875 16.566912 16.520005 16.519632 16.491158 34.774144 34.835933 34.867383 34.897734 34.903130 34.936997 34.930348 57.406192 57.406633 57.396374 57.404219 57.407278 57.407245 57.406363 57.394437 57.395809 57.395941 57.398889 57.385387 57.384695 80.072433 105.841628 105.845790 561.713095 561.878757 561.946040 561.993459 562.020138 562.087709 562.120316</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">3.909700705495D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2077.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-12-21T00:33:09.000+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">0.112654 0.112655 0.108606 0.108608 0.116790 0.005977 -0.002162 -0.326617 -0.178075 -0.487473 0.821519 0.582346 -0.413252 -0.413287 -0.121057 -0.121066 -0.149511 -0.480871 -0.301143 0.248116 -0.111459 -0.064010 -0.258703 0.349631 0.261385 0.318669 0.281728</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>
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                        <matrix cols="294"
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  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 1.00930 1.09909 0.91898 1.79800 1.78675 1.80220 0.22734 0.22838 0.22738 0.86709 0.72213 0.91607 0.82626 0.62739 0.93996 0.74385 1.22398 0.97516 1.00930 1.09909 0.91898 1.79800 1.78673 1.80220 0.22733 0.22838 0.22738 0.86717 0.72198 0.91615 0.82635 0.62720 0.94005 0.74386 1.22398 0.97516 1.00940 1.09962 0.91676 1.79877 1.78600 1.80216 0.22725 0.22846 0.22747 0.87745 0.71256 0.91471 0.83208 0.61523 0.94316 0.74386 1.22398 0.97516 1.00940 1.09962 0.91676 1.79877 1.78599 1.80216 0.22725 0.22846 0.22747 0.87753 0.71241 0.91479 0.83217 0.61504 0.94326 0.74386 1.22398 0.97515 1.00944 1.09980 0.91574 1.78181 1.80446 1.80065 0.22892 0.22663 0.22762 0.65758 0.95194 0.89510 0.54814 0.91897 0.91794 0.74384 1.22401 0.97478 1.01005 1.09118 0.92974 1.80276 1.80247 1.78214 0.22713 0.22778 0.22886 0.92543 0.91489 0.66174 0.94861 0.97450 0.56595 0.74384 1.22401 0.97473 1.01017 1.09060 0.93001 1.79104 1.80257 1.79379 0.22810 0.22778 0.22789 0.77563 0.91610 0.81056 0.73234 0.97601 0.78499 1.13233 0.85936 0.94354 0.90499 0.96199 1.32367 1.15307 0.18446 0.48247 0.38660 1.13254 0.85913 0.97864 0.85323 1.27831 1.06416 1.03729 0.40546 0.38701 0.21254 1.15906 0.83120 0.82093 0.73742 0.96042 1.18445 0.99793 0.10768 0.46636 0.19499 1.17433 0.81399 0.76546 0.22381 0.77749 0.92710 0.85494 -0.00680 -0.42602 0.15039 1.17439 0.81412 0.76809 0.28571 0.82027 0.81193 0.93939 -0.10217 0.20242 -0.26846 1.17439 0.81392 0.73556 0.71560 0.88729 0.81907 0.86083 0.05728 0.01157 0.23443 1.17439 0.81392 0.73556 0.71561 0.88733 0.81901 0.86086 0.05731 0.01153 0.23446 1.17438 0.81396 0.73373 0.67566 0.88509 0.81788 0.86200 -0.02958 -0.06232 0.21583 1.17438 0.81396 0.73373 0.67566 0.88512 0.81782 0.86204 -0.02958 -0.06231 0.21583 1.17439 0.81395 0.73286 0.70448 0.79086 0.91747 0.85266 -0.01231 -0.07110 0.21410 1.17428 0.81410 0.74377 0.55121 0.89335 0.81738 0.93560 0.08429 0.24524 0.19830 1.17429 0.81406 0.74743 0.55271 0.93656 0.79420 0.91424 0.02540 0.22176 0.12011 1.17452 0.81430 0.80023 0.14868 0.82658 0.79210 0.84532 0.12297 0.14780 0.07472 1.17450 0.81393 0.74920 0.66969 0.95008 0.81657 0.76696 -0.06959 0.25270 -0.05741 1.17450 0.81399 0.75235 0.62631 0.84548 0.82253 0.86770 -0.06793 0.24728 -0.05324 1.17433 0.81408 0.74998 0.52905 0.94804 0.79922 0.88557 0.16339 0.21651 -0.01926 0.48644 0.16097 0.50979 0.22907 0.50078 0.17508 0.50613 0.20715</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">0.060706 0.060711 0.065931 0.065933 0.072259 -0.035861 -0.040159 -0.332474 -0.208300 -0.460455 0.745322 0.554310 -0.309944 -0.309970 -0.086614 -0.086623 -0.117359 -0.457527 -0.300764 0.252781 -0.066606 -0.028964 -0.260909 0.352587 0.261135 0.324139 0.286715</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">6.07520863e-02 -6.38215756e-04 -1.09198008e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.1544 -0.0016 -2.7755</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.7798</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-184.1527 -180.8901 -180.0946</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.0019 -2.5699 0.0010</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-2.4402 0.8224 1.6178 -0.0019 -2.5699 0.0010</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">120.3573 -0.0314 -41.2902 41.8866 -0.0013 7.2485 43.2539 -0.0224 -6.4149 0.0028</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-18867.5682 -2572.5554 -1742.5909 0.0281 102.0155 -0.0847 0.1202 -100.7480 0.2055 -3610.8075 -3509.5485 -748.2166 0.0459 -24.6310 -0.0465</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">-3921.9083948</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.702E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.406E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-1.8142253,0.6114174,1.2028079,-0.0014123,-1.910621,0.0007397</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C13H4Cl7N1O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.0607521 -0.0006382 -1.0919801</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="-1.7143114"
                        y3="2.75381158"
                        z3="-0.67417182">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000022795 -0.000072428 0.000020994</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000022388 0.000072361 0.000021119</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000188032 0.000404515 -0.000056443</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000187950 -0.000404432 -0.000056095</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000467829 -0.000000194 -0.000131386</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000038107 0.000000081 0.000159799</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000081320 -0.000000024 -0.000098402</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000491208 -0.000006037 -0.000056669</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000160471 -0.000011868 -0.000735035</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000332961 -0.000007677 -0.000186866</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000728024 -0.000002476 -0.000314304</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000118184 -0.000002341 0.000059111</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000236524 0.000026887 0.000050856</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000237946 -0.000026730 0.000050783</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000113932 -0.000514040 0.000072452</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000113785 0.000514153 0.000071763</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000504795 -0.000000018 0.000128315</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000072029 -0.000000232 -0.000103769</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000009845 0.000000151 0.000150245</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000317472 0.000029965 0.000956146</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000257208 0.000000032 -0.000308032</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000213710 0.000000550 0.000253723</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000308561 0.000000006 0.000000571</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000007549 0.000000047 0.000097304</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000022767 -0.000000153 0.000002845</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000018890 -0.000000017 -0.000030727</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000020621 -0.000000082 -0.000018297</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-1.71508197"
                        y3="-2.75484067"
                        z3="-0.67144019"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="-4.82367835"
                        y3="-2.78581694"
                        z3="0.25129572"/>
                  <atom elementType="Cl"
                        id="a4"
                        x3="-4.82288816"
                        y3="2.7865798"
                        z3="0.24855595"/>
                  <atom elementType="Cl"
                        id="a5"
                        x3="-6.36719807"
                        y3="0.00082129"
                        z3="0.70685812"/>
                  <atom elementType="Cl"
                        id="a6"
                        x3="4.89845269"
                        y3="0.00176827"
                        z3="3.28673902"/>
                  <atom elementType="Cl"
                        id="a7"
                        x3="6.69051699"
                        y3="-0.00079402"
                        z3="-1.96480479"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-0.62040873"
                        y3="-0.00089152"
                        z3="-1.09946209"/>
                  <atom elementType="O"
                        id="a9"
                        x3="0.25050325"
                        y3="0.00038138"
                        z3="1.11359032"/>
                  <atom elementType="N"
                        id="a10"
                        x3="1.6203715"
                        y3="-0.00068061"
                        z3="-0.82923998"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.93875767"
                        y3="-0.0004559"
                        z3="-0.61446341"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.94069697"
                        y3="-0.0002736"
                        z3="-0.30526515"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.61420626"
                        y3="1.22278233"
                        z3="-0.41013949"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.61455141"
                        y3="-1.2233004"
                        z3="-0.40893287"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.96777916"
                        y3="-1.22742593"
                        z3="-0.00474967"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.9674307"
                        y3="1.2276935"
                        z3="-0.00595428"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.64486666"
                        y3="0.00032841"
                        z3="0.19562679"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.00728701"
                        y3="-0.00066034"
                        z3="-1.24296562"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.20432633"
                        y3="0.0004742"
                        z3="1.08905848"/>
                  <atom elementType="C"
                        id="a20"
                        x3="0.44378786"
                        y3="-0.00039995"
                        z3="-0.11524369"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.54712143"
                        y3="0.00081088"
                        z3="1.5040358"/>
                  <atom elementType="C"
                        id="a22"
                        x3="5.32663418"
                        y3="-0.00029223"
                        z3="-0.76301624"/>
                  <atom elementType="C"
                        id="a23"
                        x3="5.63637345"
                        y3="0.00044765"
                        z3="0.61075127"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.512649"
                        y3="-0.00123452"
                        z3="-1.84647421"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.81262314"
                        y3="-0.00123714"
                        z3="-2.32009893"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.38613371"
                        y3="0.00077842"
                        z3="1.81106494"/>
                  <atom elementType="H"
                        id="a27"
                        x3="6.66888205"
                        y3="0.00072606"
                        z3="0.96544501"/>
               </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 a22" 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 a22" order="S"/>
                  <bond atomRefs2="a18 a25" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a26" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">450.31559999999985</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H4Cl7NO2/c14-4-1-5(15)3-6(2-4)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:23,18,19,22,21,12,17,15,16,14,13,11,20,7,6,5,3,4,2,1,10,9,8/E:(2,3)(4,5)(8,9)(10,11)(14,15)(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;s6s19;s7s18;s21s22;s10;s18;s19;s23;/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-KIMIK2077</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000231811</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="-1.71431"
                        y3="2.75381"
                        z3="-0.67417"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-1.71508"
                        y3="-2.75484"
                        z3="-0.67144"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="-4.82368"
                        y3="-2.78582"
                        z3="0.2513"/>
                  <atom elementType="Cl"
                        id="a4"
                        x3="-4.82289"
                        y3="2.78658"
                        z3="0.24856"/>
                  <atom elementType="Cl"
                        id="a5"
                        x3="-6.3672"
                        y3="0.00082"
                        z3="0.70686"/>
                  <atom elementType="Cl"
                        id="a6"
                        x3="4.89845"
                        y3="0.00177"
                        z3="3.28674"/>
                  <atom elementType="Cl"
                        id="a7"
                        x3="6.69052"
                        y3="-0.00079"
                        z3="-1.96481"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-0.62041"
                        y3="-0.00089"
                        z3="-1.09946"/>
                  <atom elementType="O"
                        id="a9"
                        x3="0.2505"
                        y3="0.00038"
                        z3="1.11359"/>
                  <atom elementType="N"
                        id="a10"
                        x3="1.62037"
                        y3="-0.00068"
                        z3="-0.82924"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.93876"
                        y3="-0.00046"
                        z3="-0.61446"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.9407"
                        y3="-0.00027"
                        z3="-0.30527"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.61421"
                        y3="1.22278"
                        z3="-0.41014"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.61455"
                        y3="-1.2233"
                        z3="-0.40893"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.96778"
                        y3="-1.22743"
                        z3="-0.00475"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.96743"
                        y3="1.22769"
                        z3="-0.00595"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.64487"
                        y3="0.00033"
                        z3="0.19563"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.00729"
                        y3="-0.00066"
                        z3="-1.24297"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.20433"
                        y3="0.00047"
                        z3="1.08906"/>
                  <atom elementType="C"
                        id="a20"
                        x3="0.44379"
                        y3="-0.0004"
                        z3="-0.11524"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.54712"
                        y3="0.00081"
                        z3="1.50404"/>
                  <atom elementType="C"
                        id="a22"
                        x3="5.32663"
                        y3="-0.00029"
                        z3="-0.76302"/>
                  <atom elementType="C"
                        id="a23"
                        x3="5.63637"
                        y3="0.00045"
                        z3="0.61075"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.51265"
                        y3="-0.00124"
                        z3="-1.84647"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.81262"
                        y3="-0.00124"
                        z3="-2.3201"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.38613"
                        y3="0.00078"
                        z3="1.81107"/>
                  <atom elementType="H"
                        id="a27"
                        x3="6.66888"
                        y3="0.00073"
                        z3="0.96545"/>
               </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 a22" 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 a22" order="S"/>
                  <bond atomRefs2="a18 a25" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a26" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 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/c14-4-1-5(15)3-6(2-4)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:23,18,19,22,21,12,17,15,16,14,13,11,20,7,6,5,3,4,2,1,10,9,8/E:(2,3)(4,5)(8,9)(10,11)(14,15)(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;s6s19;s7s18;s21s22;s10;s18;s19;s23;/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-19809.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=000231811-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000231811</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">0.000954 0.000240 0.003858 0.001142</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">-3.901901e-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">2791.4048828191</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="-1.714311"
                                 y3="2.753812"
                                 z3="-0.674172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-1.715082"
                                 y3="-2.754841"
                                 z3="-0.67144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="-4.823678"
                                 y3="-2.785817"
                                 z3="0.251296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a4"
                                 x3="-4.822888"
                                 y3="2.78658"
                                 z3="0.248556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a5"
                                 x3="-6.367198"
                                 y3="0.000821"
                                 z3="0.706858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a6"
                                 x3="4.898453"
                                 y3="0.001768"
                                 z3="3.286739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a7"
                                 x3="6.690517"
                                 y3="-0.000794"
                                 z3="-1.964805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.620409"
                                 y3="-0.000892"
                                 z3="-1.099462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.250503"
                                 y3="0.000381"
                                 z3="1.11359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="1.620371"
                                 y3="-0.000681"
                                 z3="-0.82924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.938758"
                                 y3="-0.000456"
                                 z3="-0.614463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.940697"
                                 y3="-0.000274"
                                 z3="-0.305265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.614206"
                                 y3="1.222782"
                                 z3="-0.410139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.614551"
                                 y3="-1.2233"
                                 z3="-0.408933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.967779"
                                 y3="-1.227426"
                                 z3="-0.00475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.967431"
                                 y3="1.227694"
                                 z3="-0.005954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.644867"
                                 y3="0.000328"
                                 z3="0.195627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.007287"
                                 y3="-0.00066"
                                 z3="-1.242966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.204326"
                                 y3="0.000474"
                                 z3="1.089058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.443788"
                                 y3="-0.0004"
                                 z3="-0.115244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.547121"
                                 y3="0.000811"
                                 z3="1.504036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="5.326634"
                                 y3="-0.000292"
                                 z3="-0.763016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.636373"
                                 y3="0.000448"
                                 z3="0.610751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.512649"
                                 y3="-0.001235"
                                 z3="-1.846474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.812623"
                                 y3="-0.001237"
                                 z3="-2.320099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.386134"
                                 y3="0.000778"
                                 z3="1.811065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="6.668882"
                                 y3="0.000726"
                                 z3="0.965445">
                              <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 a22" 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 a22" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a26" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a23 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/c14-4-1-5(15)3-6(2-4)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:23,18,19,22,21,12,17,15,16,14,13,11,20,7,6,5,3,4,2,1,10,9,8/E:(2,3)(4,5)(8,9)(10,11)(14,15)(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;s6s19;s7s18;s21s22;s10;s18;s19;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 5.508654 0.000000 6.419668 3.242803 0.000000 3.242800 6.419673 5.572398 0.000000 5.579925 5.579925 3.217972 3.217979 0.000000 8.184816 8.185653 10.559563 10.558892 11.557278 0.000000 8.938385 8.939332 12.051728 12.051013 13.328230 5.548893 0.000000 2.994309 2.994286 5.219945 5.219960 6.023984 7.049582 7.361960 0.000000 3.825960 3.826370 5.852671 5.852391 6.630188 5.130889 7.137948 2.378253 0.000000 4.327977 4.328458 7.102838 7.102539 8.133932 5.261854 5.195757 2.257015 2.377210 0.000000 2.764043 2.764039 4.102504 4.102509 4.621360 7.871902 8.734289 1.404731 2.789092 3.565604 0.000000 5.421271 5.421992 8.267680 8.267196 9.362762 4.090881 4.100637 3.648592 3.041430 1.420497 4.889242 0.000000 1.795432 4.086342 4.624730 2.785250 4.101929 8.461550 9.512728 2.438805 3.467358 4.427657 1.412193 5.688920 0.000000 4.086344 1.795431 2.785248 4.624736 4.101929 8.461915 9.513125 2.438794 3.467565 4.427869 1.412192 5.689228 2.446082 0.000000 4.623473 2.802163 1.796303 4.111888 2.787864 9.537027 10.906224 3.729298 4.533442 5.780321 2.448292 7.023051 2.828431 1.412306 0.000000 2.802160 4.623476 4.111886 1.796304 2.787867 9.536699 10.905876 3.729308 4.533282 5.780159 2.448295 7.022800 1.412306 2.828436 2.455120 0.000000 4.114169 4.114171 2.792432 2.792435 1.796603 10.031447 11.539428 4.227709 4.980693 6.348509 2.824761 7.602084 2.446412 2.446414 1.416326 1.416327 0.000000 6.375526 6.376336 9.379545 9.378984 10.556124 4.616537 2.778628 4.629920 4.434725 2.422506 5.979169 1.420175 6.784879 6.785219 8.163321 8.163037 8.770936 0.000000 5.906170 5.906919 8.538976 8.538442 9.579152 2.774864 4.634610 4.406611 2.953925 2.487726 5.417868 1.419027 6.131635 6.131960 7.358209 7.357936 7.899877 2.466391 0.000000 3.543371 3.543588 5.969849 5.969714 6.860422 5.605135 6.514791 1.449552 1.243942 1.376277 2.434285 2.504129 3.306730 3.306838 4.580363 4.580285 5.098142 3.737684 3.011796 0.000000 7.178380 7.179241 9.856294 9.855649 10.943393 1.816993 4.077623 5.786326 4.314322 3.742999 6.823098 2.419539 7.512781 7.513151 8.734330 8.734009 9.284642 2.799543 1.405456 4.411282 0.000000 7.560945 7.561858 10.574347 10.573681 11.785849 4.072328 1.817821 5.956552 5.411909 3.706855 7.266911 2.429451 8.042224 8.042608 9.405686 9.405357 10.017476 1.403933 2.816801 4.925626 2.397325 0.000000 7.953904 7.954843 10.830750 10.830044 12.003956 2.775867 2.782932 6.486305 5.409292 4.266362 7.673575 2.847061 8.402879 8.403277 9.701868 9.701521 10.289617 2.467831 2.478635 5.243091 1.408697 1.408252 0.000000 4.402028 4.402420 7.232121 7.231880 8.283206 6.149273 5.179220 2.260080 3.217918 1.022922 3.664705 2.101106 4.537864 4.538033 5.910210 5.910081 6.487309 2.566601 3.388085 2.034606 4.520392 3.964891 4.800318 0.000000 6.391117 6.391865 9.431418 9.430905 10.620321 5.711013 2.899743 4.598013 4.947618 2.651156 5.998965 2.195407 6.815446 6.815758 8.209692 8.209432 8.823719 1.094582 3.463002 4.026219 3.894034 2.171805 3.451949 2.348234 0.000000 5.528946 5.529579 7.885390 7.884930 8.822703 2.913651 5.725811 4.184551 2.246640 2.749110 4.958617 2.187783 5.606286 5.606568 6.721449 6.721210 7.214195 3.457636 1.091207 2.735576 2.182689 3.907996 3.464795 3.760395 4.370514 0.000000 8.974728 8.975711 11.847099 11.846337 13.038644 2.919388 2.930330 7.576121 6.420088 5.358018 8.751433 3.938790 9.463687 9.464105 10.751195 10.750824 11.339909 3.458492 3.466761 6.318203 2.189052 2.188426 1.091734 5.873128 4.353506 4.365433 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="1.392184"
                                 y3="-2.754042"
                                 z3="-0.714694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="1.392995"
                                 y3="2.754611"
                                 z3="-0.714141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="4.49897"
                                 y3="2.785929"
                                 z3="0.217369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a4"
                                 x3="4.498139"
                                 y3="-2.786469"
                                 z3="0.216833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a5"
                                 x3="6.041171"
                                 y3="-0.00054"
                                 z3="0.678396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a6"
                                 x3="-5.231729"
                                 y3="-0.00038"
                                 z3="3.226414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a7"
                                 x3="-7.008937"
                                 y3="0.000116"
                                 z3="-2.030177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.299513"
                                 y3="0.000501"
                                 z3="-1.144166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-0.577653"
                                 y3="0.000111"
                                 z3="1.066415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-1.942023"
                                 y3="0.000414"
                                 z3="-0.880281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.616485"
                                 y3="0.000247"
                                 z3="-0.655441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.263825"
                                 y3="0.000225"
                                 z3="-0.360041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.291342"
                                 y3="-1.222915"
                                 z3="-0.448724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.291705"
                                 y3="1.223168"
                                 z3="-0.448485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.643785"
                                 y3="1.227443"
                                 z3="-0.040479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.643419"
                                 y3="-1.227677"
                                 z3="-0.040712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.320293"
                                 y3="-0.000236"
                                 z3="0.162297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.327759"
                                 y3="0.000248"
                                 z3="-1.300754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.531395"
                                 y3="0.000031"
                                 z3="1.033531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-0.767463"
                                 y3="0.000407"
                                 z3="-0.162961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.875358"
                                 y3="-0.000132"
                                 z3="1.444711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.648458"
                                 y3="0.00008"
                                 z3="-0.824536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-5.96208"
                                 y3="-0.000114"
                                 z3="0.54835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.831425"
                                 y3="0.000565"
                                 z3="-1.897206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.13005"
                                 y3="0.000397"
                                 z3="-2.377332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.715248"
                                 y3="0.000006"
                                 z3="1.757849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-6.995588"
                                 y3="-0.000244"
                                 z3="0.900123">
                              <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 a22" 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 a22" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a26" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a23 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/c14-4-1-5(15)3-6(2-4)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:23,18,19,22,21,12,17,15,16,14,13,11,20,7,6,5,3,4,2,1,10,9,8/E:(2,3)(4,5)(8,9)(10,11)(14,15)(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;s6s19;s7s18;s21s22;s10;s18;s19;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2725655 0.0584211 0.0556121</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= 10824 LenP2D= 31626.</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= 255 255 255 255 255 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">-3921.58639410447</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3921.44865642577</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.137737678704</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3921.74456796384</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.295911538071</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3921.64390856786</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.100659395979</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3921.88108797280</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.237179404948</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3921.90485542092</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.023767448112</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3921.90749774989</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002642328969</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3921.90790912442</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000411374535</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3921.90798870430</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000079579874</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3921.90799275363</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004049338</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3921.90839052916</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000397775527</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3921.90839587101</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005341845</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3921.90839379604</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002074966</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3921.90839638207</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002586027</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3921.90839643735</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000055284</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3921.90839643813</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000784</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3921.90839643831</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000171</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3921.90839643835</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000043</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3921.90839643836</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000012</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">-3921.90839644</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">3.909700688949e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.486983445790e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.246820489690e+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=   402653184 MDV=   402474647</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402474647 LenY=   402387770</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= 402652616 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= 600000000 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= 6.08D+02 1.27D+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= 1.32D+02 2.65D+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= 1.24D+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 5.71D-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= 1.90D-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= 5.12D-10 2.31D-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= 1.25D-13 3.29D-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= 6.58D-16 5.00D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.55D-14</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 236.39 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">340.994 0.006 194.529 28.985 -0.004 173.644</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">542.161 0.014 366.802 73.470 -0.015 348.516</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">PT3082.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-12-21T00:47:08.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="112">-100.74510 -100.74510 -100.74288 -100.74275 -100.74275 -100.72427 -100.71929 -18.85065 -18.79480 -14.08760 -10.09275 -10.03032 -10.02287 -10.02172 -10.02167 -10.01952 -10.01950 -10.00077 -9.99678 -9.99407 -9.94873 -9.94501 -9.93949 -9.22380 -9.22379 -9.22165 -9.22153 -9.22150 -9.20327 -9.19828 -7.05038 -7.05038 -7.04831 -7.04818 -7.04818 -7.03562 -7.03562 -7.03480 -7.03480 -7.03350 -7.03336 -7.03336 -7.03252 -7.03241 -7.03241 -7.02923 -7.02425 -7.01520 -7.01482 -7.01027 -7.00976 -1.05909 -0.98624 -0.91842 -0.89018 -0.85217 -0.84357 -0.83524 -0.81150 -0.80869 -0.79898 -0.78102 -0.77229 -0.72393 -0.70110 -0.69550 -0.69499 -0.64516 -0.59725 -0.59120 -0.58838 -0.55522 -0.54191 -0.52333 -0.50480 -0.48309 -0.48021 -0.45725 -0.44881 -0.44445 -0.44022 -0.43718 -0.42636 -0.42171 -0.41309 -0.41064 -0.40279 -0.39126 -0.38790 -0.37336 -0.36984 -0.35846 -0.34777 -0.33703 -0.33031 -0.32298 -0.31970 -0.31927 -0.31415 -0.30873 -0.30180 -0.29700 -0.29406 -0.29131 -0.28268 -0.27832 -0.27590 -0.27573 -0.25141 -0.24881 -0.24196 -0.23395</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="182">-0.11226 -0.09548 -0.09331 -0.08361 -0.07290 -0.05586 -0.05176 -0.04112 -0.03156 -0.01342 -0.01086 0.01072 0.02939 0.03292 0.05591 0.06703 0.09818 0.11955 0.13104 0.13568 0.15258 0.16101 0.17008 0.18887 0.19990 0.20427 0.20648 0.21759 0.22347 0.23646 0.24127 0.25094 0.26001 0.26719 0.27642 0.28606 0.30629 0.30890 0.31110 0.31252 0.31407 0.32322 0.32431 0.33028 0.33483 0.33598 0.33795 0.35519 0.35592 0.36717 0.37298 0.37716 0.37956 0.38235 0.39058 0.39761 0.40520 0.41102 0.43810 0.44715 0.44897 0.46347 0.46689 0.47579 0.48560 0.48675 0.49504 0.49861 0.51190 0.53977 0.54779 0.55491 0.56854 0.57762 0.58385 0.59254 0.60382 0.61166 0.61572 0.62463 0.63559 0.63909 0.64990 0.65409 0.65959 0.66624 0.67660 0.68420 0.68699 0.69573 0.70319 0.70493 0.71856 0.73957 0.76630 0.76756 0.77101 0.78729 0.79168 0.79694 0.81239 0.84033 0.85137 0.85349 0.87487 0.88977 0.90804 0.92885 0.93169 0.94162 0.95263 0.97117 0.98676 0.98871 0.99830 0.99981 1.05925 1.08805 1.10859 1.12395 1.15723 1.16876 1.19900 1.20161 1.24808 1.26491 1.32157 1.36869 1.43246 1.67601 1.71575 5.80086 5.81049 5.83069 5.83144 5.83998 5.85115 5.85213 5.85695 5.86301 5.86431 5.87358 5.87483 5.88086 5.88204 5.88851 5.89026 5.89343 5.89701 5.90208 5.92520 5.98341 8.60093 8.75719 8.78696 8.84289 8.84891 8.90093 8.93772 22.17739 22.24547 22.34214 22.48833 22.49063 22.49233 22.51617 22.59838 22.61050 22.62356 22.65159 22.74047 22.74216 31.45297 41.49964 41.50977 217.48012 217.65200 217.69180 217.75483 217.76221 217.82155 217.85282</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">0.060706 0.060710 0.065931 0.065933 0.072259 -0.035860 -0.040160 -0.332469 -0.208291 -0.460454 0.745313 0.554301 -0.309937 -0.309965 -0.086615 -0.086624 -0.117356 -0.457525 -0.300758 0.252763 -0.066603 -0.028963 -0.260910 0.352587 0.261136 0.324138 0.286715</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">0.060706 0.060710 0.065931 0.065933 0.072259 -0.035860 -0.040160 -0.332469 -0.208291 -0.107866 0.745313 0.554301 -0.309937 -0.309965 -0.086615 -0.086624 -0.117356 -0.196389 0.023380 0.252763 -0.066603 -0.028963 0.025805</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">-5.76694385e-02 2.06030709e-04 -1.09214076e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.40994389e+02 6.07324446e-03 1.94528540e+02 2.89852662e+01 -3.64285692e-03 1.73643957e+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">-3.9861 -0.0028 -0.0008 0.0016 1.4526 4.0470 8.3955 14.1401 24.0672</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">8.2312 14.1294 24.0585 52.1076 63.4551 67.2393 75.0703 84.2755 108.0276 142.2289 153.7458 183.6455 195.2072 200.7440 200.9191 203.2491 213.4243 225.5552 247.1522 258.3997 293.8483 316.3670 318.5362 326.9415 351.0202 359.5400 376.2659 411.8925 432.4437 465.5026 516.0791 563.5548 574.2497 592.3856 610.8936 628.2463 643.3079 662.9833 671.6989 695.1522 697.0451 735.9125 759.7845 790.2410 824.1182 853.1129 861.1571 884.8672 903.0473 907.5292 969.5965 978.5928 1067.7072 1098.8987 1109.2826 1137.8752 1232.0191 1256.3504 1269.7739 1329.1009 1337.5438 1358.4533 1378.9153 1412.6672 1449.8736 1512.3815 1535.9396 1547.5287 1583.4591 1607.7876 1716.5336 3156.3508 3191.7546 3196.0897 3539.5788</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="75">23.0964 22.2361 22.0018 14.2797 20.9392 27.5442 8.3820 28.1504 19.5598 18.9685 7.7524 17.6416 16.6465 26.5364 30.4447 4.7118 34.6976 16.7122 4.4276 13.8808 17.4883 15.7934 15.5327 28.5537 17.7703 19.5641 14.8955 8.6535 5.5802 12.3692 5.1580 4.2217 11.1341 12.0827 12.2964 9.9089 2.1684 7.4503 2.2946 11.9949 2.6642 11.9010 11.3159 12.0039 12.8665 1.4255 1.5471 9.8579 8.3665 1.3965 11.2917 5.9561 11.3089 1.4941 1.8906 3.7355 10.9941 1.4932 1.7658 12.0394 12.0111 8.2417 7.4684 3.1820 3.4221 2.3948 11.9989 10.2552 4.5614 7.0726 10.2524 1.0932 1.0941 1.0937 1.0765</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="75">0.0009 0.0026 0.0075 0.0228 0.0497 0.0734 0.0278 0.1178 0.1345 0.2261 0.1080 0.3505 0.3737 0.6301 0.7241 0.1147 0.9312 0.5009 0.1593 0.5461 0.8897 0.9313 0.9286 1.7983 1.2901 1.4901 1.2425 0.8650 0.6148 1.5792 0.8094 0.7900 2.1632 2.4982 2.7037 2.3043 0.5287 1.9294 0.6100 3.4151 0.7627 3.7974 3.8488 4.4166 5.1486 0.6113 0.6760 4.5477 4.0199 0.6776 6.2545 3.3606 7.5959 1.0631 1.3706 2.8496 9.8321 1.3886 1.6774 12.5306 12.6605 8.9610 8.3667 3.7414 4.2384 3.2273 16.6779 14.4700 6.7385 10.7718 17.7983 6.4167 6.5668 6.5827 7.9462</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="75">0.0576 0.0037 0.0338 0.3899 0.1419 0.1119 4.3434 0.2419 0.3424 1.1698 0.4890 0.5266 0.7894 0.1579 0.0635 0.0162 0.0009 0.9218 2.2690 8.2209 0.7395 0.1834 0.2422 0.0389 0.1761 0.3112 13.6294 8.4479 0.3575 18.3700 0.1123 0.4185 0.8694 0.0243 6.6334 10.3933 36.5502 36.9885 35.4115 16.1033 61.8703 61.2955 103.7467 0.6470 0.0857 29.7604 34.3186 132.5403 129.2103 26.0206 194.3363 37.4178 168.6200 36.2354 28.1285 477.0556 2.5031 4.3142 13.2059 127.2733 36.8728 535.6901 2.9863 68.3187 71.3405 442.1706 0.4922 15.7097 212.8480 285.4507 268.8844 2.2919 4.4033 13.1588 45.5278</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">-0.17 0.12 0.20 0.17 0.12 -0.20 0.18 0.00 -0.23 -0.18 0.00 0.23 0.00 -0.07 0.00 0.00 -0.45 0.00 0.00 0.16 0.00 0.00 0.18 0.00 0.00 -0.05 0.00 0.00 0.09 0.00 0.00 0.12 0.00 0.00 0.01 0.00 -0.08 0.09 0.09 0.08 0.09 -0.09 0.08 0.03 -0.10 -0.08 0.03 0.10 0.00 0.01 0.00 0.00 0.11 0.00 0.00 -0.16 0.00 0.00 0.06 0.00 0.00 -0.23 0.00 0.00 0.03 0.00 0.00 -0.14 0.00 0.00 0.19 0.00 0.00 0.24 0.00 0.00 -0.23 0.00 0.00 -0.20 0.00 0.18 -0.17 0.09 -0.18 -0.17 -0.09 -0.18 0.07 -0.09 0.18 0.06 0.09 0.00 0.18 0.00 0.00 -0.14 0.00 0.00 0.47 0.00 0.00 -0.25 0.00 0.00 -0.18 0.00 0.00 -0.12 0.00 0.00 -0.15 0.00 0.00 -0.04 0.00 0.08 -0.10 0.04 -0.08 -0.10 -0.04 -0.08 0.00 -0.04 0.08 0.00 0.04 0.00 0.05 0.00 0.00 0.14 0.00 0.00 -0.12 0.00 0.00 -0.18 0.00 0.00 -0.03 0.00 0.00 0.23 0.00 0.00 0.15 0.00 0.00 -0.10 0.00 0.00 0.21 0.00 0.00 -0.25 0.00 0.00 0.22 0.00 0.02 0.00 -0.24 0.02 0.00 -0.24 -0.10 0.00 0.14 -0.10 0.00 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                        x3="4.547121"
                        y3="0.000811"
                        z3="1.504036"/>
                  <atom elementType="C"
                        id="a22"
                        x3="5.326634"
                        y3="-0.000292"
                        z3="-0.763016"/>
                  <atom elementType="C"
                        id="a23"
                        x3="5.636373"
                        y3="0.000448"
                        z3="0.610751"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.512649"
                        y3="-0.001235"
                        z3="-1.846474"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.812623"
                        y3="-0.001237"
                        z3="-2.320099"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.386134"
                        y3="0.000778"
                        z3="1.811065"/>
                  <atom elementType="H"
                        id="a27"
                        x3="6.668882"
                        y3="0.000726"
                        z3="0.965445"/>
               </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 a22" 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 a22" order="S"/>
                  <bond atomRefs2="a18 a25" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a26" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">450.31559999999985</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H4Cl7NO2/c14-4-1-5(15)3-6(2-4)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:23,18,19,22,21,12,17,15,16,14,13,11,20,7,6,5,3,4,2,1,10,9,8/E:(2,3)(4,5)(8,9)(10,11)(14,15)(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;s6s19;s7s18;s21s22;s10;s18;s19;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
