<?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-KIMIK2026</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000254506</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-3.55373"
                        y3="-2.38119"
                        z3="-1.2218"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="4.71151"
                        y3="1.21062"
                        z3="1.88519"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="1.89419"
                        y3="1.3198"
                        z3="1.39617"/>
                  <atom elementType="Cl"
                        id="a4"
                        x3="3.71804"
                        y3="2.18906"
                        z3="-0.60804"/>
                  <atom elementType="Cl"
                        id="a5"
                        x3="-4.90056"
                        y3="1.88998"
                        z3="1.75867"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-1.03932"
                        y3="-1.16659"
                        z3="-1.42247"/>
                  <atom elementType="O"
                        id="a7"
                        x3="2.46078"
                        y3="-0.47263"
                        z3="-0.89425"/>
                  <atom elementType="O"
                        id="a8"
                        x3="1.00151"
                        y3="-1.34761"
                        z3="0.60911"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.85398"
                        y3="-0.35924"
                        z3="-0.64598"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.29705"
                        y3="-0.72584"
                        z3="-1.69629"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.5007"
                        y3="-0.41177"
                        z3="0.09895"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.19671"
                        y3="-0.91558"
                        z3="-0.4896"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.15562"
                        y3="-0.88897"
                        z3="-0.4895"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.4974"
                        y3="0.85936"
                        z3="-0.06078"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.46426"
                        y3="1.00924"
                        z3="0.66728"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.10433"
                        y3="-0.19655"
                        z3="0.25716"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.45147"
                        y3="1.55619"
                        z3="0.68939"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.73374"
                        y3="1.02436"
                        z3="0.83651"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.59332"
                        y3="-1.41368"
                        z3="-2.52287"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.31992"
                        y3="0.31891"
                        z3="-2.06489"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.42753"
                        y3="-0.6135"
                        z3="-0.47593"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.3464"
                        y3="-1.17893"
                        z3="0.88837"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.49507"
                        y3="1.26956"
                        z3="-0.1649"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.11249"
                        y3="-0.59738"
                        z3="0.38803"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.19043"
                        y3="2.50771"
                        z3="1.15704"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
               </bondArray>
               <formula concise="C10H7Cl5O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">345.3701999999999</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/C10H7Cl5O3/c11-6-1-2-8(7(12)3-6)17-4-9(16)18-5-10(13,14)15/h1-3H,4-5H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,14,16,10,11,18,13,9,12,15,5,1,2,3,4,8,6,7/E:(13,14,15)/CRV:1.3,2.3,3.3,6.3,7.3,8.3,9.3,16.1/rA:25ClClClClClOOO1C3CCC3C3C3CC3C3C3HHHHHHH/rB:;;;;;;;s6;s6;s7;s7s8s10;s1s9;s9;s2s3s4s11;s13;s14;s5s16s17;s10;s10;s11;s11;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3653.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=000254506.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000254506</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">35 35 35 35 35 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="25">34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="25">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="25">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="25">1 2 3 4 5 6 6 7 7 8 9 9 10 10 10 11 11 11 13 14 14 16 16 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="25">13 15 15 15 18 9 10 11 12 12 13 14 12 19 20 15 21 22 16 17 23 18 24 18 25</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="25">1.7092 1.7548 1.7586 1.7558 1.7208 1.3851 1.4336 1.4393 1.3992 1.1966 1.414 1.3981 1.5171 1.1154 1.1081 1.5309 1.1091 1.1115 1.3918 1.3995 1.088 1.4013 1.0928 1.396 1.0919</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="25">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="41">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">9 11 6 6 13 6 6 6 12 12 19 7 7 7 15 15 21 7 7 8 1 1 9 9 9 17 2 2 2 3 3 4 13 13 18 14 14 18 5 5 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">6 7 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="41">10 12 13 14 14 12 19 20 19 20 20 15 21 22 21 22 22 8 10 10 9 16 16 17 23 23 3 4 11 4 11 11 18 24 24 18 25 25 16 17 17</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="41">118.435 117.81 112.6504 126.3503 120.9976 111.2499 101.5112 111.8787 110.7814 111.7322 109.2338 106.1546 103.7917 111.1376 112.4037 111.9429 111.0129 121.8163 105.4331 132.7457 119.6079 120.3598 120.0323 118.9796 121.5688 119.4469 109.0641 108.9207 110.3195 108.1448 109.818 110.5264 118.3594 120.7061 120.9344 119.5382 120.0332 120.4283 118.719 119.1884 122.0926</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="49">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">10 10 9 9 9 12 12 12 11 11 6 6 14 14 6 6 13 13 6 6 19 19 20 20 7 7 7 21 21 21 22 22 22 1 1 9 9 9 9 23 23 13 13 24 24 14 14 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">6 6 6 6 6 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="49">9 9 10 10 10 11 11 11 12 12 13 13 13 13 14 14 14 14 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="49">13 14 12 19 20 15 21 22 8 10 1 16 1 16 17 23 17 23 7 8 7 8 7 8 2 3 4 2 3 4 2 3 4 18 24 18 24 18 25 18 25 5 17 5 17 5 16 5 16</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="49">178.0715 -1.4479 76.1063 -166.0088 -49.6456 -92.373 148.9623 29.5717 -6.7199 173.9842 0.3915 -179.6108 179.9399 -0.0623 179.5056 -1.2842 0.023 179.2332 179.0306 -0.1547 66.9078 -112.2775 -55.1363 125.6784 -179.3245 60.4321 -58.803 -66.5024 173.2542 54.019 59.2458 -60.9976 179.7672 -179.8583 0.2047 0.144 -179.793 -0.0688 179.7764 -179.2961 0.5492 179.8644 -0.1947 -0.1988 179.7421 -179.9013 0.1581 0.254 -179.6866</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">125</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">150</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">25</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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= 10153 NPrTT= 48599 LenC2= 8152 LenP2D= 24606.</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= 234 RedAO= T EigKep= 5.29D-04 NBF= 234</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234</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 10 out of a maximum of 125</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="69">0.00361 0.00395 0.00731 0.01539 0.01843 0.01982 0.02013 0.02050 0.02088 0.02101 0.02111 0.02120 0.02128 0.02149 0.02793 0.04150 0.05504 0.05775 0.06248 0.07352 0.08546 0.09116 0.11747 0.12251 0.13743 0.14816 0.15981 0.16013 0.16074 0.19282 0.21906 0.22245 0.22981 0.23190 0.23957 0.24669 0.24851 0.25000 0.25001 0.25039 0.25201 0.25501 0.26920 0.27549 0.29168 0.29799 0.30500 0.31220 0.32190 0.32491 0.32715 0.32869 0.33138 0.34127 0.34526 0.34635 0.35132 0.37206 0.38490 0.41100 0.41492 0.42266 0.44884 0.46013 0.46205 0.46682 0.48356 0.50966 1.02130</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.80259177D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00199449 0.00000175 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000102 0.00000012 0.00000012</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="115">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="115">3.42105 3.52329 3.51792 3.50458 3.44077 2.65091 2.73759 2.77824 2.67472 2.34175 2.68140 2.67536 2.89245 2.08338 2.09296 2.89962 2.08246 2.08841 2.65604 2.66937 2.06722 2.66309 2.06469 2.65574 2.06571 2.06970 2.03997 2.02756 2.18310 2.07244 1.97011 1.83860 1.96524 1.89387 1.90792 1.88381 1.91704 1.87289 1.92175 1.90389 1.91375 1.93407 2.17356 1.87254 2.23698 2.08737 2.07651 2.11930 2.10447 2.11189 2.06663 1.90915 1.90289 1.86954 1.90821 1.93104 1.94231 2.06757 2.09950 2.11612 2.07942 2.09872 2.10502 2.07390 2.08612 2.12316 3.06828 -0.05949 1.35002 -2.86954 -0.82065 -2.00000 2.21571 0.10922 -0.06266 3.09315 0.01286 -3.12715 3.14154 0.00153 3.12337 -0.03957 -0.00407 3.11617 3.12788 0.00118 1.09684 -2.02986 -0.95359 2.20290 -3.12729 1.07629 -1.04888 -1.07904 3.12453 0.99936 1.04187 -1.03773 3.12028 -3.13722 0.00212 0.00280 -3.14104 0.00222 3.13609 -3.11857 0.01530 3.13967 -0.00476 0.00034 3.13911 3.14103 0.00229 0.00719 -3.13155</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="115">-0.00010 0.00009 0.00011 0.00001 -0.00007 0.00010 0.00009 0.00001 0.00003 0.00008 0.00001 -0.00001 0.00005 0.00004 -0.00003 -0.00004 0.00001 -0.00001 -0.00005 -0.00004 -0.00002 -0.00006 0.00002 0.00001 0.00000 0.00011 0.00010 -0.00004 0.00007 -0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00002 0.00001 0.00002 0.00000 -0.00006 -0.00002 0.00004 0.00001 0.00004 -0.00005 0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00002 -0.00005 0.00001 -0.00002 -0.00006 0.00009 0.00003 0.00004 -0.00001 -0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00004 -0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00003 -0.00003 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00004 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="115">-0.00007 -0.00001 0.00011 -0.00016 -0.00005 0.00000 0.00004 0.00014 -0.00009 0.00006 0.00004 0.00004 0.00013 -0.00002 -0.00001 0.00036 0.00001 -0.00003 0.00001 0.00000 -0.00001 0.00005 0.00003 0.00003 0.00003 0.00002 0.00002 -0.00007 0.00005 0.00002 -0.00003 -0.00016 0.00002 0.00002 0.00013 0.00001 0.00019 -0.00020 -0.00014 0.00003 0.00020 -0.00008 0.00010 -0.00005 -0.00004 0.00004 0.00008 -0.00012 0.00003 0.00000 -0.00003 -0.00005 0.00003 -0.00009 0.00003 0.00005 0.00002 0.00016 -0.00008 -0.00008 0.00003 0.00000 -0.00003 0.00006 0.00006 -0.00012 -0.00026 -0.00038 0.00017 0.00008 0.00000 0.00001 -0.00001 0.00029 0.00021 0.00020 -0.00008 -0.00009 0.00003 0.00002 0.00010 0.00014 -0.00002 0.00002 0.00045 0.00044 0.00065 0.00064 0.00055 0.00054 0.00015 0.00024 0.00015 0.00004 0.00012 0.00004 0.00008 0.00016 0.00008 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00004 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="115">-0.00027 0.00033 0.00044 -0.00016 -0.00021 0.00014 0.00022 0.00018 -0.00006 0.00012 0.00005 -0.00004 0.00018 0.00012 -0.00010 -0.00024 0.00004 -0.00004 -0.00012 -0.00009 -0.00004 -0.00013 0.00006 0.00003 0.00000 0.00024 0.00035 -0.00008 0.00014 -0.00005 -0.00014 -0.00005 0.00005 -0.00022 0.00009 0.00026 -0.00010 0.00019 0.00009 -0.00047 -0.00018 0.00047 0.00005 0.00021 -0.00027 0.00002 0.00005 -0.00007 0.00006 0.00003 -0.00009 -0.00023 0.00017 -0.00015 -0.00015 0.00022 0.00015 0.00016 -0.00004 -0.00012 0.00000 -0.00007 0.00007 -0.00005 0.00015 -0.00010 -0.00050 -0.00083 -0.00036 -0.00073 -0.00042 -0.00080 -0.00029 -0.00103 0.00014 0.00069 -0.00027 -0.00029 0.00004 0.00002 0.00034 0.00044 0.00000 0.00011 0.00253 0.00310 0.00281 0.00338 0.00257 0.00314 -0.00061 -0.00037 -0.00042 -0.00071 -0.00047 -0.00052 -0.00054 -0.00029 -0.00035 -0.00005 -0.00003 -0.00002 -0.00001 -0.00001 0.00002 -0.00011 -0.00009 0.00007 0.00002 0.00005 0.00000 -0.00006 0.00000 -0.00008 -0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="115">-0.00035 0.00032 0.00055 -0.00033 -0.00026 0.00014 0.00027 0.00032 -0.00015 0.00017 0.00008 0.00000 0.00031 0.00010 -0.00011 0.00012 0.00005 -0.00007 -0.00011 -0.00009 -0.00005 -0.00008 0.00009 0.00006 0.00003 0.00026 0.00036 -0.00015 0.00019 -0.00003 -0.00016 -0.00022 0.00007 -0.00019 0.00022 0.00027 0.00009 -0.00001 -0.00005 -0.00044 0.00002 0.00039 0.00015 0.00015 -0.00031 0.00006 0.00013 -0.00019 0.00009 0.00003 -0.00012 -0.00027 0.00020 -0.00024 -0.00012 0.00027 0.00016 0.00032 -0.00012 -0.00020 0.00003 -0.00006 0.00003 0.00002 0.00021 -0.00023 -0.00076 -0.00121 -0.00019 -0.00065 -0.00042 -0.00078 -0.00030 -0.00074 0.00035 0.00089 -0.00035 -0.00038 0.00007 0.00004 0.00044 0.00059 -0.00002 0.00013 0.00298 0.00354 0.00346 0.00402 0.00312 0.00368 -0.00046 -0.00013 -0.00027 -0.00067 -0.00035 -0.00049 -0.00046 -0.00013 -0.00027 -0.00006 -0.00004 -0.00003 -0.00001 0.00000 0.00004 -0.00015 -0.00010 0.00007 0.00001 0.00005 -0.00001 -0.00006 0.00001 -0.00010 -0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="115">3.42071 3.52361 3.51847 3.50426 3.44051 2.65105 2.73786 2.77857 2.67456 2.34192 2.68148 2.67536 2.89276 2.08348 2.09285 2.89973 2.08251 2.08834 2.65593 2.66928 2.06717 2.66301 2.06478 2.65580 2.06574 2.06996 2.04034 2.02741 2.18329 2.07240 1.96994 1.83838 1.96531 1.89368 1.90814 1.88408 1.91713 1.87288 1.92170 1.90345 1.91377 1.93446 2.17371 1.87269 2.23667 2.08743 2.07664 2.11911 2.10456 2.11192 2.06651 1.90887 1.90309 1.86930 1.90808 1.93131 1.94247 2.06790 2.09937 2.11591 2.07944 2.09866 2.10506 2.07392 2.08633 2.12293 3.06752 -0.06069 1.34982 -2.87019 -0.82107 -2.00078 2.21541 0.10848 -0.06231 3.09404 0.01250 -3.12753 -3.14157 0.00158 3.12380 -0.03899 -0.00410 3.11630 3.13085 0.00471 1.10030 -2.02584 -0.95046 2.20658 -3.12774 1.07616 -1.04914 -1.07972 3.12418 0.99888 1.04142 -1.03787 3.12002 -3.13728 0.00209 0.00276 -3.14105 0.00222 3.13613 -3.11872 0.01519 3.13974 -0.00474 0.00039 3.13909 3.14098 0.00230 0.00709 -3.13159</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">0.000112 0.000035 0.006948 0.001995</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">-4.461451e-07</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="25">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="25">1 2 3 4 5 6 6 7 7 8 9 9 10 10 10 11 11 11 13 14 14 16 16 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="25">13 15 15 15 18 9 10 11 12 12 13 14 12 19 20 15 21 22 16 17 23 18 24 18 25</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="25">1.8103 1.8644 1.8616 1.8545 1.8208 1.4028 1.4487 1.4702 1.4154 1.2392 1.4189 1.4157 1.5306 1.1025 1.1075 1.5344 1.102 1.1051 1.4055 1.4126 1.0939 1.4092 1.0926 1.4054 1.0931</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="25">-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-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 =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="41">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">9 11 6 6 13 6 6 6 12 12 19 7 7 7 15 15 21 7 7 8 1 1 9 9 9 17 2 2 2 3 3 4 13 13 18 14 14 18 5 5 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">6 7 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="41">10 12 13 14 14 12 19 20 19 20 20 15 21 22 21 22 22 8 10 10 9 16 16 17 23 23 3 4 11 4 11 11 18 24 24 18 25 25 16 17 17</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="41">118.5848 116.8818 116.1709 125.0826 118.742 112.8787 105.344 112.5998 108.511 109.316 107.9345 109.8382 107.3089 110.1081 109.0848 109.65 110.8139 124.5359 107.2885 128.1697 119.5975 118.9755 121.427 120.5773 121.0024 118.4093 109.386 109.0277 107.1166 109.3322 110.6405 111.2861 118.4631 120.2922 121.2445 119.1417 120.2479 120.6088 118.8258 119.5259 121.6481</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="48">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">10 10 9 9 9 12 12 12 11 11 6 6 14 14 6 6 13 13 6 6 19 19 20 20 7 7 7 21 21 21 22 22 22 1 1 9 9 9 9 23 23 13 13 24 24 14 14 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">6 6 6 6 6 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="48">9 9 10 10 10 11 11 11 12 12 13 13 13 13 14 14 14 14 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="48">13 14 12 19 20 15 21 22 8 10 1 16 1 16 17 23 17 23 7 8 7 8 7 8 2 3 4 2 3 4 2 3 4 18 24 18 24 18 25 18 25 5 17 5 17 5 16 5</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="48">175.7995 -3.4083 77.3502 -164.4126 -47.0198 -114.5913 126.9508 6.2577 -3.59 177.2244 0.7366 -179.1727 -180.0028 0.0879 178.9556 -2.2674 -0.2334 178.5435 179.2141 0.0674 62.8444 -116.3023 -54.6365 126.2168 -179.1803 61.667 -60.0962 -61.8247 179.0226 57.2594 59.6949 -59.4578 178.779 -179.7495 0.1217 0.1603 -179.9685 0.127 179.6846 -178.6811 0.8765 179.8896 -0.2725 0.0196 179.8576 179.968 0.1312 0.4121</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </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="-3.553727"
                                 y3="-2.381189"
                                 z3="-1.221797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="4.71151"
                                 y3="1.210618"
                                 z3="1.885188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="1.894194"
                                 y3="1.319795"
                                 z3="1.396166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a4"
                                 x3="3.718037"
                                 y3="2.189055"
                                 z3="-0.608037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a5"
                                 x3="-4.900556"
                                 y3="1.889977"
                                 z3="1.758674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.039324"
                                 y3="-1.166588"
                                 z3="-1.422469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="2.460783"
                                 y3="-0.472628"
                                 z3="-0.894254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.001514"
                                 y3="-1.347613"
                                 z3="0.609106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.853977"
                                 y3="-0.35924"
                                 z3="-0.645979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.297053"
                                 y3="-0.725841"
                                 z3="-1.696287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.500696"
                                 y3="-0.411773"
                                 z3="0.098954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.196709"
                                 y3="-0.915584"
                                 z3="-0.489595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.155621"
                                 y3="-0.888968"
                                 z3="-0.489496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.497402"
                                 y3="0.85936"
                                 z3="-0.060775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.464256"
                                 y3="1.009235"
                                 z3="0.667283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.104331"
                                 y3="-0.19655"
                                 z3="0.25716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.45147"
                                 y3="1.55619"
                                 z3="0.689389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.733738"
                                 y3="1.024364"
                                 z3="0.836512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.593322"
                                 y3="-1.413677"
                                 z3="-2.52287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.319922"
                                 y3="0.318906"
                                 z3="-2.064886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.427532"
                                 y3="-0.613495"
                                 z3="-0.475933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.346402"
                                 y3="-1.178934"
                                 z3="0.888371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.49507"
                                 y3="1.269556"
                                 z3="-0.164897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.112487"
                                 y3="-0.597381"
                                 z3="0.388027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.190428"
                                 y3="2.507707"
                                 z3="1.157044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                        </bondArray>
                        <formula concise="C10H7Cl5O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">345.3701999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H7Cl5O3/c11-6-1-2-8(7(12)3-6)17-4-9(16)18-5-10(13,14)15/h1-3H,4-5H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,14,16,10,11,18,13,9,12,15,5,1,2,3,4,8,6,7/E:(13,14,15)/CRV:1.3,2.3,3.3,6.3,7.3,8.3,9.3,16.1/rA:25ClClClClClOOO1C3CCC3C3C3CC3C3C3HHHHHHH/rB:;;;;;;;s6;s6;s7;s7s8s10;s1s9;s9;s2s3s4s11;s13;s14;s5s16s17;s10;s10;s11;s11;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 9.532501 0.000000 7.087373 2.861526 0.000000 8.610597 2.856659 2.845847 0.000000 5.379592 9.636874 6.828261 8.942646 0.000000 2.799598 7.047254 4.767843 5.878446 5.862710 0.000000 6.318562 3.952770 2.963077 2.957561 8.173692 3.607124 0.000000 5.017042 4.683695 2.920857 4.622657 6.829197 2.885323 2.270497 0.000000 2.703515 7.209499 4.586753 6.127201 4.485864 1.385066 4.323384 3.271995 0.000000 4.218273 6.005353 4.037171 4.624288 6.767156 1.433575 2.321444 2.489519 2.421667 0.000000 7.442302 2.699788 2.694798 2.703956 8.867568 4.847294 1.439300 2.716977 5.406497 3.685764 0.000000 5.025013 4.744908 3.006576 4.001238 7.078314 2.435796 1.399229 1.196618 3.104941 1.517066 2.430755 0.000000 1.709233 8.481694 5.825374 7.532294 3.977638 2.329426 5.646341 4.324240 1.413993 3.661135 6.699294 4.352411 0.000000 4.009689 6.516191 3.719893 5.410027 3.994249 2.483649 4.258651 3.400596 1.398068 2.899626 5.159678 3.254619 2.447477 0.000000 8.019706 1.754848 1.758639 1.755796 8.481564 5.420655 2.375137 3.409284 5.646325 4.316031 1.530879 3.191405 6.983129 5.017029 0.000000 2.695019 9.074671 6.291179 8.223692 2.691118 3.627175 6.671034 5.245805 2.430272 4.844408 7.609717 5.401451 1.391757 2.830567 7.675000 0.000000 4.513375 7.270326 4.409106 6.336138 2.693103 3.723925 5.545652 4.512385 2.410203 4.295753 6.296806 4.561675 2.804353 1.399487 5.940998 2.447625 0.000000 3.983319 8.512146 5.663401 7.679334 1.720794 4.142841 6.603683 5.301000 2.765075 5.072038 7.412389 5.461801 2.398615 2.415274 7.199999 1.401292 1.395957 0.000000 4.452739 6.578554 4.952068 5.139076 7.708985 1.984305 2.650542 3.159155 3.259422 1.115407 4.041113 2.178619 4.297034 3.949650 4.928472 5.592666 5.330054 5.996077 0.000000 4.796506 5.973632 3.931792 4.143314 6.658924 2.113514 2.565188 3.223676 2.683098 1.108100 3.915791 2.185009 4.002526 2.758844 4.222338 5.023107 4.098477 5.034674 1.812827 0.000000 8.208627 2.997153 3.695966 2.893980 9.913328 5.575693 2.015673 3.667947 6.288952 4.308450 1.109149 3.244944 7.588167 6.119355 2.206376 8.573445 7.306584 8.426828 4.419435 4.501844 0.000000 7.315053 2.926965 2.934350 3.704146 8.842396 4.957290 2.112094 2.367476 5.483618 4.022969 1.111540 2.566968 6.652736 5.340221 2.202465 7.541679 6.413721 7.415227 4.389888 4.486071 1.830270 0.000000 4.878561 5.595963 2.854474 4.334988 4.846994 2.795084 3.507739 3.112622 2.175096 2.637086 4.343113 2.782514 3.441384 1.088013 4.054202 3.918464 2.153942 3.398810 3.734217 2.275501 5.279643 4.675616 0.000000 2.864129 10.100558 7.333859 9.313137 2.847901 4.493612 7.682072 6.163824 3.426918 5.798620 8.620031 6.377886 2.164346 3.923309 8.730391 1.092781 3.436524 2.175349 6.457238 6.030542 9.579073 8.493606 5.011159 0.000000 5.605245 7.060409 4.260569 6.174707 2.844001 4.634584 5.892706 5.035099 3.403451 4.978443 6.483194 5.089503 3.896164 2.163427 5.870327 3.433048 1.091892 2.164452 6.055434 4.633955 7.497060 6.657326 2.480884 4.332596 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4485150 0.1238471 0.1052126</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="83">-18.83593 -18.81750 -18.80008 -10.08609 -10.06210 -10.00776 -9.99656 -9.98540 -9.96898 -9.96583 -9.92855 -9.92806 -9.92602 -9.22403 -9.22204 -9.21983 -9.19355 -9.19107 -7.05020 -7.04820 -7.04612 -7.03536 -7.03525 -7.03358 -7.03290 -7.03118 -7.03091 -7.01919 -7.01642 -7.00549 -7.00438 -7.00285 -7.00239 -1.07048 -1.01256 -0.99152 -0.92138 -0.84721 -0.82290 -0.80256 -0.79948 -0.77081 -0.74713 -0.70335 -0.69382 -0.65426 -0.60044 -0.57632 -0.55551 -0.53979 -0.51871 -0.50163 -0.49271 -0.47904 -0.47416 -0.45436 -0.45118 -0.44521 -0.42832 -0.41788 -0.41347 -0.40720 -0.39296 -0.38628 -0.36776 -0.35366 -0.34673 -0.33996 -0.33202 -0.33156 -0.32323 -0.31231 -0.30949 -0.30064 -0.29620 -0.28767 -0.28255 -0.27805 -0.27743 -0.26996 -0.26480 -0.23570 -0.20291</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="146">-0.07582 -0.06219 -0.05591 -0.04222 -0.03187 -0.02425 -0.00012 0.02616 0.04823 0.05959 0.08367 0.08733 0.09058 0.10711 0.11677 0.12751 0.13184 0.13709 0.14561 0.16265 0.18182 0.18254 0.18889 0.21673 0.23069 0.24404 0.25420 0.26743 0.27482 0.27820 0.28967 0.29206 0.30443 0.31160 0.32026 0.32504 0.33022 0.33730 0.34125 0.34698 0.36135 0.37354 0.38532 0.38867 0.40131 0.40728 0.40838 0.41804 0.42444 0.45245 0.45605 0.46762 0.49218 0.50481 0.53046 0.54155 0.55515 0.56518 0.57743 0.58366 0.59977 0.61560 0.61950 0.63616 0.64180 0.65022 0.66489 0.67077 0.68167 0.68354 0.68752 0.69985 0.70914 0.71431 0.74268 0.75354 0.77475 0.79663 0.81149 0.81996 0.85261 0.86182 0.86586 0.87453 0.89664 0.89967 0.92127 0.93873 0.95216 0.98511 0.98814 1.00833 1.02276 1.04021 1.07261 1.08445 1.08952 1.09987 1.13864 1.19001 1.21966 1.25971 1.29778 1.34191 1.43769 1.67574 1.70667 1.80071 5.83900 5.84636 5.85187 5.85932 5.86324 5.86991 5.87556 5.87863 5.88609 5.89356 5.89694 5.90160 5.90636 5.91385 5.94923 8.54441 8.75543 8.78473 8.81862 8.91215 22.23704 22.36369 22.39617 22.50002 22.52381 22.54727 22.56404 22.62985 22.68311 22.77814 41.49397 41.51515 41.55004 217.42132 217.65685 217.68943 217.72615 217.83966</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="234">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="Cl"
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                                 z3="-0.889925">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 z3="1.821996">
                              <property dictRef="g:atomicType">
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                           <atom elementType="O"
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                                 x3="-1.081515"
                                 y3="-1.178665"
                                 z3="-1.461072">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C"
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                           </atom>
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                                 x3="0.25153"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 y3="-0.355449"
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                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.183549"
                                 y3="-0.858053"
                                 z3="-0.495527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.283131"
                                 y3="-0.936644"
                                 z3="-0.549297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.636399"
                                 y3="0.779134"
                                 z3="-0.007033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.872478"
                                 y3="1.079192"
                                 z3="0.568372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.261298"
                                 y3="-0.265136"
                                 z3="0.204189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.607993"
                                 y3="1.468633"
                                 z3="0.751884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.906026"
                                 y3="0.938235"
                                 z3="0.845793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.646018"
                                 y3="-1.242969"
                                 z3="-2.543124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.248689"
                                 y3="0.407383"
                                 z3="-1.984037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.375248"
                                 y3="-0.852685"
                                 z3="-0.262058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.138222"
                                 y3="-0.902642"
                                 z3="1.06778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.624112"
                                 y3="1.19112"
                                 z3="-0.054087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.271897"
                                 y3="-0.672744"
                                 z3="0.28352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.348339"
                                 y3="2.39867"
                                 z3="1.264272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                        </bondArray>
                        <formula concise="C10H7Cl5O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">345.3701999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H7Cl5O3/c11-6-1-2-8(7(12)3-6)17-4-9(16)18-5-10(13,14)15/h1-3H,4-5H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,14,16,10,11,18,13,9,12,15,5,1,2,3,4,8,6,7/E:(13,14,15)/CRV:1.3,2.3,3.3,6.3,7.3,8.3,9.3,16.1/rA:25ClClClClClOOO1C3CCC3C3C3CC3C3C3HHHHHHH/rB:;;;;;;;s6;s6;s7;s7s8s10;s1s9;s9;s2s3s4s11;s13;s14;s5s16s17;s10;s10;s11;s11;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 10.115234 0.000000 8.034347 3.040704 0.000000 9.405602 3.028212 3.031621 0.000000 5.552653 10.418640 7.591872 10.054220 0.000000 2.948718 7.432483 5.443648 6.474127 6.036880 0.000000 6.558326 4.084428 3.145531 3.137099 8.351870 3.679354 0.000000 5.174180 5.049935 3.733927 5.170746 6.994075 2.882282 2.351104 0.000000 2.797885 7.736409 5.354463 6.930743 4.637914 1.402799 4.415635 3.297051 0.000000 4.384836 6.314844 4.522956 5.103412 6.918106 1.448670 2.373565 2.494546 2.451762 0.000000 7.687611 2.741266 2.798894 2.803538 9.080180 4.929782 1.470182 2.798735 5.523644 3.756348 0.000000 5.246868 5.009968 3.560193 4.424538 7.270004 2.483059 1.415399 1.239199 3.180575 1.530620 2.458973 0.000000 1.810344 9.034946 6.647193 8.348092 4.093548 2.395208 5.770390 4.386625 1.418935 3.725466 6.841534 4.467695 0.000000 4.109726 7.104010 4.408144 6.336894 4.109135 2.501021 4.316154 3.410540 1.415742 2.912746 5.258473 3.297137 2.439195 0.000000 8.615513 1.864443 1.861604 1.854544 9.155204 5.810216 2.459059 3.841854 6.153103 4.610604 1.534410 3.480681 7.517681 5.546968 0.000000 2.778143 9.698641 7.114451 9.134982 2.788461 3.703870 6.792009 5.323229 2.463450 4.911660 7.756814 5.521550 1.405516 2.832881 8.252162 0.000000 4.627107 7.918542 5.066727 7.329193 2.795057 3.772996 5.601651 4.547925 2.456485 4.323719 6.395648 4.620097 2.816779 1.412572 6.494756 2.457508 0.000000 4.085860 9.178589 6.410374 8.664956 1.820777 4.216724 6.698472 5.369947 2.817144 5.127656 7.542949 5.561435 2.418563 2.429780 7.784726 1.409247 1.405358 0.000000 4.689314 6.714941 5.301020 5.328520 7.887137 2.039446 2.631643 3.154113 3.314571 1.102476 4.037269 2.151686 4.416718 3.966117 5.048156 5.708383 5.366419 6.079763 0.000000 4.949537 6.302807 4.219258 4.691590 6.767434 2.135060 2.579751 3.214858 2.706466 1.107548 3.973323 2.165860 4.042108 2.756864 4.483076 5.057726 4.095381 5.054839 1.787207 0.000000 8.339408 2.911652 3.775557 2.952716 10.125095 5.596442 2.083235 3.592779 6.365610 4.369332 1.101991 3.200232 7.664224 6.234403 2.162069 8.669057 7.428476 8.544837 4.388934 4.645587 0.000000 7.458360 2.900445 2.973306 3.783937 8.771330 4.927217 2.121302 2.312184 5.409467 4.002077 1.105137 2.503331 6.621924 5.174998 2.171683 7.476972 6.224285 7.284198 4.400629 4.402176 1.816920 0.000000 4.987355 6.149317 3.403849 5.271625 4.954243 2.793691 3.520442 3.078935 2.190070 2.624263 4.405854 2.767962 3.441366 1.093925 4.540848 3.926388 2.159257 3.412433 3.705850 2.258480 5.404997 4.449447 0.000000 2.905072 10.730901 8.181316 10.218612 2.929405 4.567150 7.810148 6.248266 3.451310 5.866645 8.773231 6.504924 2.172192 3.925458 9.315043 1.092587 3.449818 2.185637 6.583068 6.065093 9.664235 8.449735 5.018952 0.000000 5.720204 7.723289 4.772852 7.200959 2.930792 4.672223 5.911282 5.051383 3.446741 4.987249 6.550775 5.116382 3.909883 2.178525 6.397176 3.446600 1.093128 2.175864 6.060030 4.610996 7.622835 6.406217 2.483789 4.352315 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4320214 0.1048163 0.0908580</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= 216 216 220 220 220 MxSgAt= 25 MxSgA2= 25.</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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= 10153 NPrTT= 48599 LenC2= 7935 LenP2D= 23879.</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= 234 RedAO= T EigKep= 5.89D-04 NBF= 234</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234</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= 214 214 214 214 214 MxSgAt= 25 MxSgA2= 25.</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">-2909.67923632741</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2909.19685754612</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.482378781289</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2909.84254129241</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.645683746287</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2909.79142968430</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.051111608109</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2909.95900869669</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.167579012397</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2909.97692851382</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.017919817130</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2909.98167902342</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004750509596</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2909.98200555858</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000326535163</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2909.98205493530</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000049376721</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2909.98205877252</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003837217</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2909.98230002259</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000241250067</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2909.98229996659</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000055996</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2909.98230009399</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000127396</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2909.98230066894</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000574955</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2909.98230073948</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000070532</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2909.98230074381</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004334</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2909.98230074401</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000196</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2909.98230074414</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000137</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2909.98230074411</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000032</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">-2909.98230074</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">2.902304731722e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.085690234084e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.061968423194e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=384675756.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      185676 IEndB=      185676 NGot=   939524096 MDV=   561337161</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   561337161 LenY=   561281964</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  27495 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.32842031e+00 1.23905573e-01 -6.84330945e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="25">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="25">17 17 17 17 17 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013034057 -0.041676938 -0.019709416</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.038892151 -0.001026751 0.034643238</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.044494690 0.013256392 0.026918337</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010208018 0.032628463 -0.041964337</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.032764067 0.024110726 0.025879203</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000120978 -0.003928018 -0.003736149</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000376500 0.000209305 -0.023084768</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.025715747 -0.033086910 0.056283119</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005159998 -0.008837731 -0.002627049</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006370574 -0.010844050 -0.011207251</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010510023 -0.009342437 -0.000635401</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018765969 0.018802371 -0.053430196</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007887041 0.032407202 0.016124851</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003853869 0.001259258 -0.001764752</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006498200 -0.026919277 -0.007145252</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004810102 -0.000477478 0.001554185</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003396761 0.007344738 0.002715047</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018062702 -0.013198265 -0.014155236</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006721558 0.008032242 0.006128891</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004136870 -0.000772593 0.001199244</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000157252 0.004079996 0.008274288</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000937868 0.005538956 -0.000728970</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002701607 0.001394240 -0.000213936</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000225718 -0.000025087 -0.000054475</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000337909 0.001071645 0.000736785</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.056283119</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.018650515</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-2910.02072052352</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2910.02075181063</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000031287109</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2910.02075144082</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000369811</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2910.02075212879</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000687974</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2910.02075218376</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000054975</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2910.02075219927</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015506</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2910.02075220099</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001724</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2910.02075220106</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000065</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2910.02075220107</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</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">-2910.02075220</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.900831820806e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.066260588612e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.965641103347e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=384675756.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      185676 IEndB=      185676 NGot=   939524096 MDV=   561337161</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   561337161 LenY=   561281964</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  27495 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="234">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="234">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="234">-100.746208 -100.745790 -100.743094 -100.712202 -100.711134 -18.849639 -18.826161 -18.806177 -10.103110 -10.070398 -10.015270 -10.003195 -9.997987 -9.982838 -9.979251 -9.939864 -9.938784 -9.937045 -9.224850 -9.224467 -9.221806 -9.191027 -9.190110 -7.051463 -7.051036 -7.048530 -7.036543 -7.036406 -7.036242 -7.035968 -7.033483 -7.033232 -7.017232 -7.016020 -7.003014 -7.002285 -7.002013 -7.001771 -1.053142 -1.007653 -0.980183 -0.881739 -0.833199 -0.798086 -0.787147 -0.785355 -0.763798 -0.746235 -0.707535 -0.697200 -0.664965 -0.601576 -0.579706 -0.559114 -0.544564 -0.517452 -0.499810 -0.487030 -0.472510 -0.467735 -0.447818 -0.447136 -0.442505 -0.428207 -0.419639 -0.412491 -0.405064 -0.388760 -0.382788 -0.365155 -0.353968 -0.349070 -0.333806 -0.326492 -0.324626 -0.319111 -0.313027 -0.306744 -0.303305 -0.299755 -0.296076 -0.287571 -0.280404 -0.278529 -0.272056 -0.269956 -0.241544 -0.212998 -0.112740 -0.088049 -0.072354 -0.065106 -0.060232 -0.052326 -0.041358 -0.007258 0.017589 0.048385 0.072477 0.077236 0.085216 0.093056 0.105425 0.116398 0.121598 0.130351 0.140570 0.156536 0.166192 0.171300 0.187395 0.209680 0.219083 0.237929 0.243204 0.260690 0.264727 0.267699 0.276143 0.290423 0.297907 0.305714 0.313639 0.320460 0.323144 0.333515 0.336731 0.341109 0.351702 0.368930 0.378280 0.385665 0.387460 0.394843 0.401782 0.405535 0.414387 0.444974 0.446938 0.463300 0.481120 0.490855 0.503222 0.533222 0.543384 0.562104 0.571141 0.575430 0.582231 0.591858 0.610469 0.624637 0.636523 0.639032 0.655785 0.669589 0.675567 0.680747 0.695265 0.696219 0.710264 0.714399 0.728471 0.733819 0.750015 0.776297 0.804004 0.811078 0.830077 0.844361 0.854528 0.861142 0.877037 0.891659 0.894150 0.924623 0.931642 0.953481 0.971909 0.977338 0.987675 1.027825 1.055460 1.070665 1.082650 1.101283 1.140018 1.155378 1.204381 1.221042 1.284370 1.328965 1.414979 1.632623 1.675267 1.782752 5.829498 5.831234 5.844470 5.853228 5.863342 5.869108 5.874009 5.877216 5.877509 5.883733 5.890486 5.893735 5.900541 5.905982 5.910781 8.525394 8.683687 8.692512 8.766350 8.853690 22.226387 22.342868 22.369000 22.485736 22.510670 22.536055 22.550003 22.615148 22.662651 22.752420 41.458770 41.495366 41.535310 217.396348 217.564574 217.574749 217.660469 217.764642</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="234">137.016928 137.016917 137.016927 137.016894 137.016898 29.115745 29.115768 29.116544 15.961632 15.956837 15.957668 15.956751 15.956386 15.955412 15.956555 15.954118 15.954801 15.954847 21.398331 21.398312 21.398221 21.398380 21.398137 20.478502 20.478491 20.478221 20.498095 20.498290 20.497924 20.498312 20.498031 20.498372 20.478765 20.478954 20.497854 20.498415 20.497752 20.497657 2.475076 2.538094 2.805129 2.267219 1.855227 2.541656 3.143401 3.145294 2.383800 1.900758 2.042948 1.992738 2.128110 2.090629 1.763479 2.036548 1.808829 1.550827 1.379129 1.550810 1.466983 1.738591 2.009046 1.751478 1.874988 1.974468 1.670094 1.808593 1.618430 1.626359 1.414062 2.025996 1.623725 2.132020 1.716128 2.322270 2.344738 2.293457 2.239828 2.002885 2.452987 2.483336 2.490396 2.623783 2.158927 2.399658 2.439964 2.329203 1.664915 1.956253 3.013379 2.331941 2.640136 1.531314 2.588764 1.777094 2.686845 2.707706 2.584993 1.911579 1.901599 1.948636 1.542603 1.593817 1.702787 1.801192 1.821541 1.420325 1.442433 1.533451 1.807387 1.761898 1.170737 1.650841 1.809023 1.545053 1.809359 1.629224 1.444074 1.630276 1.653513 2.292252 1.746212 2.006967 1.757461 1.701962 1.866992 1.710121 1.728854 1.788224 2.061361 1.635866 1.857405 2.109432 1.866876 2.248467 2.212000 1.929830 2.003585 2.240512 2.106279 2.001685 2.551529 1.845127 2.564392 3.101644 3.103902 2.840286 2.958660 2.715041 2.483417 2.888907 2.465889 3.065039 3.134791 3.191189 2.935633 3.136683 3.028730 2.996664 2.977924 3.108487 2.963338 3.023337 2.893733 3.010149 2.779250 2.845399 2.910085 2.971572 2.940874 2.889254 2.952612 2.877628 2.914654 2.944133 2.957179 3.004914 3.492178 3.110099 3.202278 3.136462 3.063881 3.174793 2.862618 3.020441 3.189411 2.947622 3.463972 3.034341 2.754632 3.154870 3.117964 2.981519 3.070926 5.073102 5.335892 5.392015 16.522179 16.522602 16.549309 16.521127 16.518966 16.515097 16.516869 16.543051 16.551491 16.574596 16.518231 16.538019 16.559175 16.564379 16.525184 34.743793 34.788669 34.795076 34.834397 34.895020 57.407503 57.405980 57.404286 57.404809 57.381745 57.386580 57.406891 57.395501 57.396965 57.383629 105.849215 105.841920 105.841225 561.623289 561.806025 561.819229 561.876072 561.990601</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">2.900831820806D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2250.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-14T06:12:53.000+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="25">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">Cl Cl Cl Cl Cl O O O C C C C C C C C C C H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="25">0.040143 0.191856 0.192192 0.201227 -0.005506 -0.232800 -0.228350 -0.143769 0.530808 -0.443829 -0.240202 0.256457 -0.347328 -0.294070 -0.784076 -0.187394 -0.229503 -0.160587 0.283258 0.255450 0.282239 0.282077 0.247606 0.276949 0.257151</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="83">-18.84964 -18.82616 -18.80618 -10.10311 -10.07040 -10.01527 -10.00320 -9.99799 -9.98284 -9.97925 -9.93986 -9.93878 -9.93704 -9.22485 -9.22447 -9.22181 -9.19103 -9.19011 -7.05146 -7.05104 -7.04853 -7.03654 -7.03641 -7.03624 -7.03597 -7.03348 -7.03323 -7.01723 -7.01602 -7.00301 -7.00229 -7.00201 -7.00177 -1.05314 -1.00765 -0.98018 -0.88174 -0.83320 -0.79809 -0.78715 -0.78536 -0.76380 -0.74624 -0.70753 -0.69720 -0.66497 -0.60158 -0.57971 -0.55911 -0.54456 -0.51745 -0.49981 -0.48703 -0.47251 -0.46774 -0.44782 -0.44714 -0.44251 -0.42821 -0.41964 -0.41249 -0.40506 -0.38876 -0.38279 -0.36516 -0.35397 -0.34907 -0.33381 -0.32649 -0.32463 -0.31911 -0.31303 -0.30674 -0.30331 -0.29976 -0.29608 -0.28757 -0.28040 -0.27853 -0.27206 -0.26996 -0.24154 -0.21300</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="146">-0.11274 -0.08805 -0.07235 -0.06511 -0.06023 -0.05233 -0.04136 -0.00726 0.01759 0.04839 0.07248 0.07724 0.08522 0.09306 0.10543 0.11640 0.12160 0.13035 0.14057 0.15654 0.16619 0.17130 0.18740 0.20968 0.21908 0.23793 0.24320 0.26069 0.26473 0.26770 0.27614 0.29042 0.29791 0.30571 0.31364 0.32046 0.32314 0.33352 0.33673 0.34111 0.35170 0.36893 0.37828 0.38566 0.38746 0.39484 0.40178 0.40554 0.41439 0.44497 0.44694 0.46330 0.48112 0.49085 0.50322 0.53322 0.54338 0.56210 0.57114 0.57543 0.58223 0.59186 0.61047 0.62464 0.63652 0.63903 0.65578 0.66959 0.67557 0.68075 0.69527 0.69622 0.71026 0.71440 0.72847 0.73382 0.75001 0.77630 0.80400 0.81108 0.83008 0.84436 0.85453 0.86114 0.87704 0.89166 0.89415 0.92462 0.93164 0.95348 0.97191 0.97734 0.98767 1.02782 1.05546 1.07067 1.08265 1.10128 1.14002 1.15538 1.20438 1.22104 1.28437 1.32896 1.41498 1.63262 1.67527 1.78275 5.82950 5.83123 5.84447 5.85323 5.86334 5.86911 5.87401 5.87722 5.87751 5.88373 5.89049 5.89373 5.90054 5.90598 5.91078 8.52539 8.68369 8.69251 8.76635 8.85369 22.22639 22.34287 22.36900 22.48574 22.51067 22.53605 22.55000 22.61515 22.66265 22.75242 41.45877 41.49537 41.53531 217.39635 217.56457 217.57475 217.66047 217.76464</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="234">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="234">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="234">-100.74621 -100.74579 -100.74309 -100.71220 -100.71113 -18.84964 -18.82616 -18.80618 -10.10311 -10.07040 -10.01527 -10.00320 -9.99799 -9.98284 -9.97925 -9.93986 -9.93878 -9.93704 -9.22485 -9.22447 -9.22181 -9.19103 -9.19011 -7.05146 -7.05104 -7.04853 -7.03654 -7.03641 -7.03624 -7.03597 -7.03348 -7.03323 -7.01723 -7.01602 -7.00301 -7.00229 -7.00201 -7.00177 -1.05314 -1.00765 -0.98018 -0.88174 -0.83320 -0.79809 -0.78715 -0.78536 -0.76380 -0.74624 -0.70753 -0.69720 -0.66497 -0.60158 -0.57971 -0.55911 -0.54456 -0.51745 -0.49981 -0.48703 -0.47251 -0.46774 -0.44782 -0.44714 -0.44251 -0.42821 -0.41964 -0.41249 -0.40506 -0.38876 -0.38279 -0.36516 -0.35397 -0.34907 -0.33381 -0.32649 -0.32463 -0.31911 -0.31303 -0.30674 -0.30331 -0.29976 -0.29608 -0.28757 -0.28040 -0.27853 -0.27206 -0.26996 -0.24154 -0.21300 -0.11274 -0.08805 -0.07235 -0.06511 -0.06023 -0.05233 -0.04136 -0.00726 0.01759 0.04839 0.07248 0.07724 0.08522 0.09306 0.10543 0.11640 0.12160 0.13035 0.14057 0.15654 0.16619 0.17130 0.18740 0.20968 0.21908 0.23793 0.24320 0.26069 0.26473 0.26770 0.27614 0.29042 0.29791 0.30571 0.31364 0.32046 0.32314 0.33352 0.33673 0.34111 0.35170 0.36893 0.37828 0.38566 0.38746 0.39484 0.40178 0.40554 0.41439 0.44497 0.44694 0.46330 0.48112 0.49085 0.50322 0.53322 0.54338 0.56210 0.57114 0.57543 0.58223 0.59186 0.61047 0.62464 0.63652 0.63903 0.65578 0.66959 0.67557 0.68075 0.69527 0.69622 0.71026 0.71440 0.72847 0.73382 0.75001 0.77630 0.80400 0.81108 0.83008 0.84436 0.85453 0.86114 0.87704 0.89166 0.89415 0.92462 0.93164 0.95348 0.97191 0.97734 0.98767 1.02782 1.05546 1.07067 1.08265 1.10128 1.14002 1.15538 1.20438 1.22104 1.28437 1.32896 1.41498 1.63262 1.67527 1.78275 5.82950 5.83123 5.84447 5.85323 5.86334 5.86911 5.87401 5.87722 5.87751 5.88373 5.89049 5.89373 5.90054 5.90598 5.91078 8.52539 8.68369 8.69251 8.76635 8.85369 22.22639 22.34287 22.36900 22.48574 22.51067 22.53605 22.55000 22.61515 22.66265 22.75242 41.45877 41.49537 41.53531 217.39635 217.56457 217.57475 217.66047 217.76464</array>
                        <matrix cols="234"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="234">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="234">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   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="234">0.74384 1.22401 0.97479 1.00996 1.09284 0.92398 1.80218 1.78688 1.79822 0.22717 0.22865 0.22789 0.91844 0.72046 0.86326 0.92631 0.66121 0.88217 0.74388 1.22396 0.97493 1.01117 1.09629 0.90963 1.79120 1.80291 1.79232 0.22832 0.22709 0.22822 0.77556 0.92765 0.78993 0.69992 0.94209 0.71816 0.74387 1.22396 0.97493 1.01099 1.09603 0.90769 1.78850 1.79839 1.79963 0.22859 0.22756 0.22749 0.74012 0.86895 0.88461 0.64403 0.85962 0.87219 0.74388 1.22396 0.97485 1.01129 1.09606 0.90725 1.80030 1.79764 1.78860 0.22732 0.22763 0.22859 0.89451 0.85947 0.74169 0.87642 0.83924 0.63519 0.74383 1.22402 0.97462 1.01036 1.08895 0.92844 1.79284 1.79804 1.79659 0.22806 0.22777 0.22813 0.79753 0.86239 0.84141 0.77246 0.87475 0.85767 1.13232 0.85934 0.94660 0.90053 1.00017 1.20327 1.23115 0.18674 0.37776 0.39235 1.13242 0.85927 0.95187 0.89677 0.99919 1.24548 1.16852 0.16915 0.45377 0.37142 1.13257 0.85909 0.98283 0.85498 1.26651 1.02375 1.07832 0.42062 0.33346 0.23488 1.17441 0.81401 0.77506 0.24620 0.85036 0.87199 0.82308 -0.19217 -0.00423 0.11761 1.17432 0.81412 0.74404 0.66555 0.73169 0.96785 0.92237 0.06249 0.19376 0.15448 1.17440 0.81415 0.74723 0.58052 0.84414 0.87420 0.87301 0.12163 0.01601 0.14828 1.17469 0.81397 0.81450 0.23511 0.80827 0.73825 0.87945 0.05647 0.14789 0.05736 1.17442 0.81394 0.73826 0.72791 0.91743 0.78868 0.84964 0.05429 0.05099 0.18088 1.17432 0.81415 0.75076 0.50644 0.93383 0.86944 0.83341 0.16284 0.07338 0.17992 1.17488 0.81369 0.72430 0.92331 0.75397 0.86773 0.75763 0.19868 0.16534 0.18594 1.17436 0.81406 0.75294 0.51299 0.93823 0.86888 0.81768 0.16417 0.02935 0.12138 1.17437 0.81409 0.75230 0.53365 0.88435 0.90474 0.82871 -0.03199 0.17545 0.19361 1.17447 0.81403 0.74742 0.65099 0.85014 0.87166 0.82136 -0.01654 0.04360 0.15306 0.50567 0.20626 0.50510 0.24276 0.50633 0.21045 0.49838 0.21273 0.51361 0.24038 0.50666 0.21069 0.51061 0.23050</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="25">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">Cl Cl Cl Cl Cl O O O C C C C C C C C C C H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="25">-0.012277 0.116752 0.102841 0.126135 -0.047857 -0.230232 -0.247855 -0.186998 0.523675 -0.430652 -0.193582 0.274054 -0.296434 -0.298492 -0.565446 -0.194047 -0.229274 -0.110187 0.288074 0.252135 0.283216 0.288889 0.246017 0.282653 0.258890</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.30921796e+00 2.08009134e-01 -6.20682779e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">3.3277 0.5287 -1.5776</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.7205</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-140.4542 -143.0029 -139.6035</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-6.5527 -1.0806 -0.3682</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.5660 -1.9827 1.4167 -6.5527 -1.0806 -0.3682</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">22.5673 -122.5321 -67.7134 3.2664 -91.6086 -21.9405 10.4592 -42.8332 -19.8517 6.8379</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-10487.9358 -1904.5970 -1283.2297 -628.8266 -93.7591 -670.3745 -440.7232 -142.8170 -452.1059 -2141.0636 -2017.9722 -525.0214 -205.5981 -75.9809 -219.3029</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">-2910.0207522</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.752E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.999E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">0.4208285,-1.4740789,1.0532503,-4.8717803,-0.8034026,-0.2737302</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C10H7Cl5O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.309218 0.2080091 -0.6206828</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="-3.72635664"
                        y3="-2.4801877"
                        z3="-1.38498215">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000028205 0.000088651 0.000025784</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000048928 -0.000016616 0.000091003</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000065477 0.000078605 0.000064571</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000008120 0.000023689 0.000015609</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000037489 -0.000052080 -0.000039361</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000022717 -0.000053097 -0.000017636</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000006708 0.000008968 0.000057815</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000029257 -0.000077859 0.000043692</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000023101 0.000079128 0.000034617</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000021785 0.000081949 -0.000076514</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000026943 -0.000055858 0.000018357</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000029488 0.000086581 -0.000056297</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000087779 -0.000088654 -0.000037285</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000039680 -0.000004929 0.000029266</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000007132 -0.000134096 -0.000143221</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000112316 0.000042530 -0.000017143</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000035784 -0.000025703 -0.000018863</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000091743 0.000009984 0.000031264</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000013160 -0.000044334 -0.000008597</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000011661 -0.000023865 0.000007773</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000036193 0.000045629 -0.000010235</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000011861 0.000029670 0.000001657</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000025631 0.000009007 0.000008478</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000018104 -0.000001399 -0.000007328</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000007676 -0.000005903 0.000002595</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="5.21691756"
                        y3="0.96079078"
                        z3="1.85468931"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="2.40520261"
                        y3="1.97043761"
                        z3="1.28833851"/>
                  <atom elementType="Cl"
                        id="a4"
                        x3="4.51291094"
                        y3="2.02921726"
                        z3="-0.88992545"/>
                  <atom elementType="Cl"
                        id="a5"
                        x3="-5.16635404"
                        y3="1.81791155"
                        z3="1.82199565"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-1.08151487"
                        y3="-1.17866534"
                        z3="-1.46107228"/>
                  <atom elementType="O"
                        id="a7"
                        x3="2.44731025"
                        y3="-0.33159936"
                        z3="-0.85484103"/>
                  <atom elementType="O"
                        id="a8"
                        x3="0.92749196"
                        y3="-1.38782802"
                        z3="0.59506333"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.96328622"
                        y3="-0.42940646"
                        z3="-0.66801719"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.25152968"
                        y3="-0.66141297"
                        z3="-1.69363842"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.49493933"
                        y3="-0.3554485"
                        z3="0.17634289"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.18354863"
                        y3="-0.85805298"
                        z3="-0.49552747"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.28313131"
                        y3="-0.93664418"
                        z3="-0.54929728"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.63639897"
                        y3="0.77913413"
                        z3="-0.00703298"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.8724783"
                        y3="1.07919175"
                        z3="0.56837236"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.26129846"
                        y3="-0.26513644"
                        z3="0.20418867"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.60799336"
                        y3="1.46863326"
                        z3="0.75188374"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.90602639"
                        y3="0.93823506"
                        z3="0.84579251"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.6460182"
                        y3="-1.24296861"
                        z3="-2.54312402"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.24868862"
                        y3="0.40738263"
                        z3="-1.98403696"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.37524845"
                        y3="-0.85268522"
                        z3="-0.26205751"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.13822211"
                        y3="-0.9026419"
                        z3="1.06778011"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.6241115"
                        y3="1.19112022"
                        z3="-0.05408723"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.27189685"
                        y3="-0.67274431"
                        z3="0.28352004"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.34833902"
                        y3="2.39866973"
                        z3="1.26427186"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">345.3701999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H7Cl5O3/c11-6-1-2-8(7(12)3-6)17-4-9(16)18-5-10(13,14)15/h1-3H,4-5H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,14,16,10,11,18,13,9,12,15,5,1,2,3,4,8,6,7/E:(13,14,15)/CRV:1.3,2.3,3.3,6.3,7.3,8.3,9.3,16.1/rA:25ClClClClClOOO1C3CCC3C3C3CC3C3C3HHHHHHH/rB:;;;;;;;s6;s6;s7;s7s8s10;s1s9;s9;s2s3s4s11;s13;s14;s5s16s17;s10;s10;s11;s11;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2026</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000254506</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">69</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C10H7Cl5O3)]</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="-3.72636"
                        y3="-2.48019"
                        z3="-1.38498"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="5.21692"
                        y3="0.96079"
                        z3="1.85469"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="2.4052"
                        y3="1.97044"
                        z3="1.28834"/>
                  <atom elementType="Cl"
                        id="a4"
                        x3="4.51291"
                        y3="2.02922"
                        z3="-0.88993"/>
                  <atom elementType="Cl"
                        id="a5"
                        x3="-5.16635"
                        y3="1.81791"
                        z3="1.8220"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-1.08152"
                        y3="-1.17867"
                        z3="-1.46107"/>
                  <atom elementType="O"
                        id="a7"
                        x3="2.44731"
                        y3="-0.3316"
                        z3="-0.85484"/>
                  <atom elementType="O"
                        id="a8"
                        x3="0.92749"
                        y3="-1.38783"
                        z3="0.59506"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.96329"
                        y3="-0.42941"
                        z3="-0.66802"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.25153"
                        y3="-0.66141"
                        z3="-1.69364"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.49494"
                        y3="-0.35545"
                        z3="0.17634"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.18355"
                        y3="-0.85805"
                        z3="-0.49553"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.28313"
                        y3="-0.93664"
                        z3="-0.5493"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.6364"
                        y3="0.77913"
                        z3="-0.00703"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.87248"
                        y3="1.07919"
                        z3="0.56837"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.2613"
                        y3="-0.26514"
                        z3="0.20419"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.60799"
                        y3="1.46863"
                        z3="0.75188"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.90603"
                        y3="0.93824"
                        z3="0.84579"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.64602"
                        y3="-1.24297"
                        z3="-2.54312"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.24869"
                        y3="0.40738"
                        z3="-1.98404"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.37525"
                        y3="-0.85269"
                        z3="-0.26206"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.13822"
                        y3="-0.90264"
                        z3="1.06778"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.62411"
                        y3="1.19112"
                        z3="-0.05409"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.2719"
                        y3="-0.67274"
                        z3="0.28352"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.34834"
                        y3="2.39867"
                        z3="1.26427"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
               </bondArray>
               <formula concise="C10H7Cl5O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">345.3701999999999</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/C10H7Cl5O3/c11-6-1-2-8(7(12)3-6)17-4-9(16)18-5-10(13,14)15/h1-3H,4-5H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,14,16,10,11,18,13,9,12,15,5,1,2,3,4,8,6,7/E:(13,14,15)/CRV:1.3,2.3,3.3,6.3,7.3,8.3,9.3,16.1/rA:25ClClClClClOOO1C3CCC3C3C3CC3C3C3HHHHHHH/rB:;;;;;;;s6;s6;s7;s7s8s10;s1s9;s9;s2s3s4s11;s13;s14;s5s16s17;s10;s10;s11;s11;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4238.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=000254506-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000254506</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">35 35 35 35 35 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="25">34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="25">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">0.000267 0.000081 0.041511 0.012918</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-5.451850e-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">1886.1122185414</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">234</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">520</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">234</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">88</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">88</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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="-3.726357"
                                 y3="-2.480188"
                                 z3="-1.384982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="5.216918"
                                 y3="0.960791"
                                 z3="1.854689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="2.405203"
                                 y3="1.970438"
                                 z3="1.288339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a4"
                                 x3="4.512911"
                                 y3="2.029217"
                                 z3="-0.889925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a5"
                                 x3="-5.166354"
                                 y3="1.817912"
                                 z3="1.821996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.081515"
                                 y3="-1.178665"
                                 z3="-1.461072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="2.44731"
                                 y3="-0.331599"
                                 z3="-0.854841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.927492"
                                 y3="-1.387828"
                                 z3="0.595063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.963286"
                                 y3="-0.429406"
                                 z3="-0.668017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.25153"
                                 y3="-0.661413"
                                 z3="-1.693638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.494939"
                                 y3="-0.355449"
                                 z3="0.176343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.183549"
                                 y3="-0.858053"
                                 z3="-0.495527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.283131"
                                 y3="-0.936644"
                                 z3="-0.549297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.636399"
                                 y3="0.779134"
                                 z3="-0.007033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.872478"
                                 y3="1.079192"
                                 z3="0.568372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.261298"
                                 y3="-0.265136"
                                 z3="0.204189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.607993"
                                 y3="1.468633"
                                 z3="0.751884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.906026"
                                 y3="0.938235"
                                 z3="0.845793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.646018"
                                 y3="-1.242969"
                                 z3="-2.543124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.248689"
                                 y3="0.407383"
                                 z3="-1.984037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.375248"
                                 y3="-0.852685"
                                 z3="-0.262058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.138222"
                                 y3="-0.902642"
                                 z3="1.06778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.624112"
                                 y3="1.19112"
                                 z3="-0.054087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.271897"
                                 y3="-0.672744"
                                 z3="0.28352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.348339"
                                 y3="2.39867"
                                 z3="1.264272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                        </bondArray>
                        <formula concise="C10H7Cl5O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">345.3701999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H7Cl5O3/c11-6-1-2-8(7(12)3-6)17-4-9(16)18-5-10(13,14)15/h1-3H,4-5H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,14,16,10,11,18,13,9,12,15,5,1,2,3,4,8,6,7/E:(13,14,15)/CRV:1.3,2.3,3.3,6.3,7.3,8.3,9.3,16.1/rA:25ClClClClClOOO1C3CCC3C3C3CC3C3C3HHHHHHH/rB:;;;;;;;s6;s6;s7;s7s8s10;s1s9;s9;s2s3s4s11;s13;s14;s5s16s17;s10;s10;s11;s11;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 10.115235 0.000000 8.034348 3.040704 0.000000 9.405602 3.028212 3.031620 0.000000 5.552654 10.418640 7.591873 10.054220 0.000000 2.948719 7.432483 5.443649 6.474127 6.036880 0.000000 6.558327 4.084428 3.145531 3.137099 8.351870 3.679354 0.000000 5.174180 5.049935 3.733927 5.170746 6.994076 2.882282 2.351104 0.000000 2.797886 7.736409 5.354463 6.930743 4.637914 1.402799 4.415634 3.297050 0.000000 4.384837 6.314843 4.522956 5.103412 6.918107 1.448670 2.373564 2.494545 2.451762 0.000000 7.687611 2.741267 2.798894 2.803538 9.080180 4.929781 1.470182 2.798735 5.523643 3.756347 0.000000 5.246869 5.009967 3.560193 4.424537 7.270005 2.483059 1.415398 1.239199 3.180576 1.530620 2.458972 0.000000 1.810344 9.034946 6.647193 8.348091 4.093548 2.395208 5.770389 4.386624 1.418935 3.725466 6.841533 4.467695 0.000000 4.109726 7.104010 4.408145 6.336894 4.109135 2.501020 4.316154 3.410540 1.415741 2.912746 5.258473 3.297137 2.439195 0.000000 8.615513 1.864443 1.861604 1.854544 9.155204 5.810216 2.459059 3.841854 6.153102 4.610603 1.534411 3.480681 7.517680 5.546968 0.000000 2.778144 9.698640 7.114451 9.134981 2.788461 3.703870 6.792009 5.323228 2.463450 4.911660 7.756813 5.521550 1.405516 2.832880 8.252161 0.000000 4.627107 7.918542 5.066727 7.329193 2.795058 3.772996 5.601651 4.547924 2.456485 4.323719 6.395647 4.620097 2.816778 1.412572 6.494755 2.457507 0.000000 4.085860 9.178589 6.410375 8.664956 1.820777 4.216723 6.698471 5.369947 2.817144 5.127656 7.542948 5.561435 2.418563 2.429780 7.784726 1.409246 1.405358 0.000000 4.689314 6.714942 5.301021 5.328520 7.887137 2.039446 2.631644 3.154113 3.314571 1.102477 4.037269 2.151686 4.416717 3.966117 5.048156 5.708383 5.366419 6.079763 0.000000 4.949538 6.302807 4.219258 4.691590 6.767435 2.135060 2.579750 3.214858 2.706466 1.107549 3.973323 2.165861 4.042108 2.756864 4.483075 5.057727 4.095381 5.054839 1.787207 0.000000 8.339408 2.911653 3.775557 2.952715 10.125094 5.596442 2.083235 3.592778 6.365609 4.369331 1.101990 3.200231 7.664224 6.234402 2.162069 8.669056 7.428476 8.544836 4.388934 4.645586 0.000000 7.458360 2.900446 2.973307 3.783937 8.771330 4.927216 2.121302 2.312184 5.409466 4.002076 1.105137 2.503330 6.621923 5.174998 2.171683 7.476971 6.224285 7.284198 4.400628 4.402176 1.816920 0.000000 4.987355 6.149318 3.403850 5.271626 4.954242 2.793690 3.520442 3.078935 2.190069 2.624263 4.405855 2.767963 3.441365 1.093925 4.540848 3.926386 2.159256 3.412432 3.705850 2.258480 5.404997 4.449447 0.000000 2.905073 10.730902 8.181316 10.218612 2.929405 4.567150 7.810147 6.248266 3.451310 5.866645 8.773231 6.504924 2.172192 3.925457 9.315042 1.092588 3.449818 2.185637 6.583068 6.065093 9.664235 8.449735 5.018951 0.000000 5.720204 7.723290 4.772853 7.200959 2.930792 4.672223 5.911282 5.051384 3.446741 4.987250 6.550775 5.116383 3.909883 2.178525 6.397176 3.446600 1.093129 2.175864 6.060031 4.610997 7.622835 6.406217 2.483789 4.352315 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C10H7Cl5O3</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="4.285641"
                                 y3="-2.53255"
                                 z3="-0.319492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-5.211647"
                                 y3="0.824895"
                                 z3="-1.23985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="-2.562799"
                                 y3="1.656402"
                                 z3="0.000344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a4"
                                 x3="-4.555411"
                                 y3="0.0334"
                                 z3="1.608475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a5"
                                 x3="4.912918"
                                 y3="2.978202"
                                 z3="-0.054726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.480264"
                                 y3="-1.967662"
                                 z3="0.391637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-2.159715"
                                 y3="-1.454413"
                                 z3="0.234268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.563914"
                                 y3="-1.13741"
                                 z3="-1.462969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.201963"
                                 y3="-0.768774"
                                 z3="0.293327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.096019"
                                 y3="-1.910684"
                                 z3="0.815032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.236757"
                                 y3="-0.981697"
                                 z3="-0.647751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.848166"
                                 y3="-1.449412"
                                 z3="-0.297865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.576755"
                                 y3="-0.891094"
                                 z3="-0.035853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.666522"
                                 y3="0.523536"
                                 z3="0.511416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.844418"
                                 y3="0.308728"
                                 z3="-0.082092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.407189"
                                 y3="0.237504"
                                 z3="-0.145959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.487497"
                                 y3="1.668368"
                                 z3="0.407892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.84537"
                                 y3="1.5096"
                                 z3="0.082311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.167389"
                                 y3="-2.944994"
                                 z3="1.091211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.050064"
                                 y3="-1.271595"
                                 z3="1.707719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.011067"
                                 y3="-1.765522"
                                 z3="-0.668825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.841552"
                                 y3="-0.792733"
                                 z3="-1.662361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.606646"
                                 y3="0.662437"
                                 z3="0.74388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.46329"
                                 y3="0.121872"
                                 z3="-0.400964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.067284"
                                 y3="2.664015"
                                 z3="0.572331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                        </bondArray>
                        <formula concise="C10H7Cl5O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">345.3701999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H7Cl5O3/c11-6-1-2-8(7(12)3-6)17-4-9(16)18-5-10(13,14)15/h1-3H,4-5H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,14,16,10,11,18,13,9,12,15,5,1,2,3,4,8,6,7/E:(13,14,15)/CRV:1.3,2.3,3.3,6.3,7.3,8.3,9.3,16.1/rA:25ClClClClClOOO1C3CCC3C3C3CC3C3C3HHHHHHH/rB:;;;;;;;s6;s6;s7;s7s8s10;s1s9;s9;s2s3s4s11;s13;s14;s5s16s17;s10;s10;s11;s11;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4320214 0.1048163 0.0908580</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= 10153 NPrTT= 48599 LenC2= 7935 LenP2D= 23879.</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= 234 RedAO= T EigKep= 5.89D-04 NBF= 234</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234</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= 214 214 214 214 214 MxSgAt= 25 MxSgA2= 25.</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">-2909.73094559057</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2908.44098739067</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.289958199897</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2909.48876858466</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.047781193993</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2909.98447596857</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.495707383905</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2909.96993422011</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.014541748458</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2909.99478002852</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.024845808413</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2910.01884908988</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.024069061362</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2910.02054356042</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001694470538</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2910.02062372373</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000080163307</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2910.02063625403</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012530303</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2910.02063894286</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002688826</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2910.02074736996</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000108427103</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2910.02074798323</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000613270</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2910.02074789705</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000086183</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2910.02074800931</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000112266</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2910.02074801536</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006052</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2910.02074801567</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000309</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2910.02074801589</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000221</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2910.02074801589</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000005</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">-2910.02074802</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">2.900831934661e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.066260620503e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.965641303815e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=384676132.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      186052 IEndB=      186052 NGot=   939524096 MDV=   561336785</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   561336785 LenY=   561281588</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  27495 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    25.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     26 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=1111111111111111111111111</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= 939523608 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=384497958.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 0 Test12= 1.65D-14 1.28D-09 XBig12= 3.22D+02 8.38D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 75 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 1 Test12= 1.65D-14 1.28D-09 XBig12= 8.33D+01 1.90D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 2 Test12= 1.65D-14 1.28D-09 XBig12= 8.17D-01 1.52D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 3 Test12= 1.65D-14 1.28D-09 XBig12= 1.74D-03 4.93D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">74 vectors produced by pass 4 Test12= 1.65D-14 1.28D-09 XBig12= 6.25D-07 6.91D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">20 vectors produced by pass 5 Test12= 1.65D-14 1.28D-09 XBig12= 4.82D-11 7.56D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.65D-14 1.28D-09 XBig12= 1.13D-14 1.52D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 397 with 78 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 166.29 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">214.061 15.190 176.875 -10.194 -3.095 107.926</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">343.479 32.052 339.743 -35.155 -12.251 206.942</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">PT1602.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-14T06:19:50.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="88">-100.74622 -100.74576 -100.74309 -100.71220 -100.71113 -18.84964 -18.82617 -18.80618 -10.10311 -10.07040 -10.01527 -10.00320 -9.99799 -9.98284 -9.97925 -9.93986 -9.93879 -9.93704 -9.22486 -9.22444 -9.22180 -9.19103 -9.19011 -7.05147 -7.05101 -7.04853 -7.03655 -7.03642 -7.03621 -7.03594 -7.03348 -7.03323 -7.01723 -7.01602 -7.00301 -7.00228 -7.00201 -7.00177 -1.05315 -1.00766 -0.98019 -0.88174 -0.83320 -0.79809 -0.78714 -0.78535 -0.76380 -0.74624 -0.70753 -0.69720 -0.66497 -0.60158 -0.57971 -0.55911 -0.54456 -0.51745 -0.49981 -0.48703 -0.47251 -0.46773 -0.44782 -0.44714 -0.44251 -0.42821 -0.41964 -0.41249 -0.40507 -0.38876 -0.38279 -0.36516 -0.35397 -0.34907 -0.33381 -0.32648 -0.32463 -0.31911 -0.31303 -0.30675 -0.30329 -0.29975 -0.29608 -0.28756 -0.28041 -0.27853 -0.27206 -0.26996 -0.24155 -0.21300</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="146">-0.11274 -0.08805 -0.07235 -0.06511 -0.06023 -0.05233 -0.04136 -0.00726 0.01759 0.04838 0.07247 0.07723 0.08523 0.09306 0.10543 0.11640 0.12160 0.13034 0.14056 0.15653 0.16620 0.17130 0.18740 0.20970 0.21908 0.23791 0.24322 0.26072 0.26481 0.26773 0.27615 0.29042 0.29793 0.30572 0.31362 0.32044 0.32310 0.33349 0.33672 0.34112 0.35168 0.36891 0.37829 0.38568 0.38747 0.39484 0.40176 0.40551 0.41442 0.44494 0.44691 0.46326 0.48114 0.49082 0.50319 0.53320 0.54338 0.56210 0.57114 0.57541 0.58223 0.59184 0.61045 0.62462 0.63652 0.63903 0.65577 0.66959 0.67559 0.68073 0.69527 0.69623 0.71024 0.71439 0.72846 0.73380 0.75000 0.77628 0.80400 0.81106 0.83008 0.84434 0.85452 0.86113 0.87704 0.89166 0.89416 0.92465 0.93162 0.95347 0.97189 0.97737 0.98767 1.02780 1.05546 1.07068 1.08266 1.10129 1.14002 1.15537 1.20440 1.22106 1.28439 1.32896 1.41498 1.63266 1.67526 1.78274 5.82950 5.83124 5.84448 5.85320 5.86334 5.86910 5.87400 5.87721 5.87749 5.88371 5.89052 5.89372 5.90053 5.90596 5.91074 8.52540 8.68369 8.69252 8.76634 8.85367 22.22639 22.34287 22.36900 22.48573 22.51067 22.53606 22.55000 22.61515 22.66265 22.75242 41.45877 41.49536 41.53531 217.39635 217.56458 217.57476 217.66047 217.76464</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="25">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="25">Cl Cl Cl Cl Cl O O O C C C C C C C C C C H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="25">-0.012224 0.116735 0.102811 0.126169 -0.047808 -0.230187 -0.247909 -0.187032 0.523523 -0.430647 -0.193525 0.274241 -0.296582 -0.298338 -0.565520 -0.193971 -0.229266 -0.110266 0.288081 0.252122 0.283214 0.288856 0.245987 0.282628 0.258908</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">Cl Cl Cl Cl Cl O O O C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">-0.012224 0.116735 0.102811 0.126169 -0.047808 -0.230187 -0.247909 -0.187032 0.523523 0.109556 0.378545 0.274241 -0.296582 -0.052351 -0.565520 0.088657 0.029642 -0.110266</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.29620412e+00 -4.19232177e-01 5.34779558e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
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                        inline="InChI=1S/C10H7Cl5O3/c11-6-1-2-8(7(12)3-6)17-4-9(16)18-5-10(13,14)15/h1-3H,4-5H2">
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      </module>
   </module>
</module>
