<?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-KIMIK2079</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000254057</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="-5.80491"
                        y3="2.04291"
                        z3="0.10052"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="5.80493"
                        y3="2.04286"
                        z3="-0.10007"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.0001"
                        y3="-4.04069"
                        z3="-0.00033"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.40673"
                        y3="-0.50448"
                        z3="-0.67026"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.40673"
                        y3="-0.50463"
                        z3="0.67025"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.50633"
                        y3="-1.96903"
                        z3="-1.13426"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.50632"
                        y3="-1.96926"
                        z3="1.13394"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.0001"
                        y3="-2.83577"
                        z3="-0.0002"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.76705"
                        y3="0.12395"
                        z3="-0.47278"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.76706"
                        y3="0.12383"
                        z3="0.47288"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.0835"
                        y3="1.31643"
                        z3="-1.14179"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.08352"
                        y3="1.31619"
                        z3="1.14211"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.71692"
                        y3="-0.46629"
                        z3="0.37791"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.71692"
                        y3="-0.46626"
                        z3="-0.37793"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.33372"
                        y3="1.91708"
                        z3="-0.96907"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.33374"
                        y3="1.91686"
                        z3="0.9695"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.96973"
                        y3="0.12192"
                        z3="0.5596"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.96974"
                        y3="0.12197"
                        z3="-0.5595"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.25898"
                        y3="1.30865"
                        z3="-0.1192"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.2590"
                        y3="1.30858"
                        z3="0.11951"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.15733"
                        y3="0.07959"
                        z3="-1.43882"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.15732"
                        y3="0.0793"
                        z3="1.43892"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.09194"
                        y3="-2.15023"
                        z3="-2.04749"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.53752"
                        y3="-2.25882"
                        z3="-1.41702"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.09183"
                        y3="-2.15062"
                        z3="2.04722"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.53754"
                        y3="-2.25915"
                        z3="1.41652"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.35427"
                        y3="1.78477"
                        z3="-1.80322"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.35429"
                        y3="1.78441"
                        z3="1.80363"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.47689"
                        y3="-1.39227"
                        z3="0.90075"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.47689"
                        y3="-1.39213"
                        z3="-0.90094"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.58175"
                        y3="2.84269"
                        z3="-1.48858"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.58178"
                        y3="2.84238"
                        z3="1.48918"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.70952"
                        y3="-0.33492"
                        z3="1.21709"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.70952"
                        y3="-0.33475"
                        z3="-1.21708"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
               </bondArray>
               <formula concise="C17H14Cl2O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">291.0872999999998</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/C17H14Cl2O/c18-13-5-1-11(2-6-13)16-9-15(20)10-17(16)12-3-7-14(19)8-4-12/h1-8,16-17H,9-10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,13,12,14,15,17,16,18,6,7,9,10,19,20,8,4,5,1,2,3/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,20.1/rA:34ClClO1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s3s6s7;s4;s5;s9;s10;s9;s10;s11;s12;s13;s14;s1s15s17;s2s16s18;s4;s5;s6;s6;s7;s7;s11;s12;s13;s14;s15;s16;s17;s18;/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-15516.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=000254057.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000254057</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">35 35 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">34.9688527 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="36">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">19 20 8 5 6 9 21 7 10 22 8 23 24 8 25 26 11 13 12 14 15 27 16 28 17 29 18 30 19 31 20 32 19 33 20 34</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="36">1.7255 1.7255 1.2049 1.568 1.5395 1.5114 1.118 1.5395 1.5114 1.118 1.5145 1.1067 1.1078 1.5145 1.1067 1.1078 1.4035 1.4051 1.4035 1.4051 1.3977 1.0902 1.3977 1.0902 1.3959 1.0901 1.3959 1.0901 1.3959 1.09 1.3959 1.09 1.3974 1.0901 1.3974 1.0901</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="63">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="63">5 5 5 6 6 9 4 4 4 7 7 10 4 4 4 8 8 23 5 5 5 8 8 25 3 3 6 4 4 11 5 5 12 9 9 15 10 10 16 9 9 17 10 10 18 11 11 19 12 12 20 13 13 19 14 14 20 1 1 15 2 2 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="63">4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="63">6 9 21 9 21 21 7 10 22 10 22 22 8 23 24 23 24 24 8 25 26 25 26 26 6 7 7 11 13 13 12 14 14 15 27 27 16 28 28 17 29 29 18 30 30 19 31 31 20 32 32 19 33 33 20 34 34 15 17 17 16 18 18</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="63">106.9261 110.809 109.0261 112.1287 108.8102 109.0673 106.9265 110.8085 109.0263 112.1287 108.8102 109.0673 107.2852 111.6842 112.7056 110.0908 110.6439 104.4626 107.2856 111.6848 112.7054 110.0907 110.6443 104.4616 124.9061 124.906 110.1878 119.5994 120.8555 119.5442 119.5994 120.8554 119.5442 120.5244 120.2238 119.2518 120.5243 120.2237 119.252 120.5644 119.89 119.5455 120.5644 119.89 119.5455 118.7381 120.6336 120.6282 118.7382 120.6338 120.628 118.7118 120.7302 120.558 118.7118 120.7302 120.558 119.0718 119.0112 121.917 119.0718 119.0112 121.917</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="63">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="99">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="99">6 6 6 9 9 9 21 21 21 5 5 5 9 9 9 21 21 21 5 5 6 6 21 21 4 4 4 10 10 10 22 22 22 4 4 7 7 22 22 4 4 23 23 24 24 5 5 25 25 26 26 4 4 13 13 4 4 11 11 5 5 14 14 5 5 12 12 9 9 27 27 10 10 28 28 9 9 29 29 10 10 30 30 11 11 31 31 12 12 32 32 13 13 33 33 14 14 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="99">4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="99">5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="99">7 10 22 7 10 22 7 10 22 8 23 24 8 23 24 8 23 24 11 13 11 13 11 13 8 25 26 8 25 26 8 25 26 12 14 12 14 12 14 3 7 3 7 3 7 3 6 3 6 3 6 15 27 15 27 17 29 17 29 16 28 16 28 18 30 18 30 19 31 19 31 20 32 20 32 19 33 19 33 20 34 20 34 1 17 1 17 2 18 2 18 1 15 1 15 2 16 2 16</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="99">-12.1201 110.351 -129.6013 110.3511 -127.1777 -7.1301 -129.601 -7.1298 112.9178 9.803 -110.9201 131.8395 -111.8395 127.4374 10.197 127.4256 6.7026 -110.5378 115.4362 -64.2104 -125.1731 55.1803 -4.5871 175.7664 9.795 -110.9285 131.8322 -111.8471 127.4294 10.1901 127.4182 6.6946 -110.5447 115.4351 -64.2113 -125.1741 55.1794 -4.5881 175.7654 176.1734 -3.8352 -62.1004 117.891 52.8592 -127.1494 176.1696 -3.8218 -62.1034 117.9052 52.8551 -127.1363 -179.7431 0.2513 -0.0919 179.9025 179.7672 -0.3218 0.1205 -179.9685 -179.743 0.2515 -0.0918 179.9026 179.7672 -0.3217 0.1205 -179.9684 0.0272 -179.9367 -179.9673 0.0689 0.0271 -179.9368 -179.9674 0.0687 -0.0832 179.8546 -179.9945 -0.0567 -0.0833 179.8546 -179.9947 -0.0568 179.9897 0.0103 -0.0464 179.9742 179.9899 0.0104 -0.0462 179.9742 -179.9618 0.0176 0.1002 -179.9204 -179.9619 0.0176 0.1001 -179.9204</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="99">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">204</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">204</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">34</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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= 12246 NPrTT= 61186 LenC2= 10471 LenP2D= 33586.</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= 244 RedAO= T EigKep= 6.54D-04 NBF= 244</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244</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 12 out of a maximum of 204</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="96">0.00228 0.00491 0.00615 0.00785 0.01455 0.01554 0.01677 0.01995 0.02045 0.02077 0.02085 0.02092 0.02110 0.02110 0.02117 0.02128 0.02131 0.02132 0.02132 0.02133 0.02134 0.02137 0.02224 0.02462 0.04227 0.04510 0.04705 0.04777 0.05287 0.05294 0.05624 0.05994 0.06636 0.08043 0.08632 0.08707 0.10214 0.12020 0.14570 0.15502 0.15995 0.15999 0.15999 0.16000 0.16000 0.16052 0.16083 0.16936 0.17877 0.21553 0.21994 0.22000 0.22976 0.23595 0.23997 0.24922 0.24986 0.24999 0.25000 0.25437 0.26436 0.26960 0.27238 0.27989 0.30367 0.30497 0.31214 0.31765 0.31857 0.32783 0.32844 0.32897 0.32986 0.32990 0.33068 0.34785 0.34795 0.34797 0.34804 0.34806 0.34809 0.34951 0.35205 0.41701 0.41711 0.41757 0.41816 0.45183 0.45311 0.45615 0.45971 0.46106 0.46243 0.46739 0.49151 0.97284</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.03010273D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00061397 0.00000019</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000105 0.00000104</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="198">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="198">3.44742 3.44742 2.36823 3.02749 2.92293 2.88879 2.08684 2.92293 2.88879 2.08684 2.90674 2.09326 2.08354 2.90673 2.09327 2.08353 2.68323 2.68210 2.68323 2.68210 2.66724 2.07327 2.66724 2.07327 2.67145 2.07031 2.67145 2.07031 2.66126 2.06695 2.66126 2.06695 2.65839 2.06716 2.65839 2.06716 1.79856 1.93545 1.89598 2.00310 1.93805 1.88964 1.79853 1.93549 1.89597 2.00311 1.93804 1.88964 1.84504 1.92588 2.00979 1.87175 1.94437 1.86338 1.84499 1.92581 2.00983 1.87175 1.94443 1.86340 2.19455 2.19459 1.89405 2.07492 2.14903 2.05874 2.07490 2.14905 2.05874 2.12377 2.08601 2.07335 2.12378 2.08601 2.07334 2.11744 2.10517 2.06049 2.11743 2.10519 2.06048 2.06971 2.11078 2.10267 2.06971 2.11078 2.10267 2.07503 2.10636 2.10179 2.07504 2.10635 2.10179 2.07944 2.08208 2.12164 2.07944 2.08209 2.12164 -0.65600 1.49576 -2.71279 1.49575 -2.63568 -0.56104 -2.71281 -0.56105 1.51360 0.53016 -1.48818 2.68442 -1.57597 2.68888 0.57830 2.55716 0.53883 -1.57176 1.51542 -1.59161 -2.73879 0.43737 -0.56303 2.61313 0.53052 -1.48775 2.68485 -1.57563 2.68928 0.57870 2.55750 0.53923 -1.57136 1.51532 -1.59171 -2.73890 0.43726 -0.56314 2.61302 2.93112 -0.21043 -1.29708 1.84455 0.73605 -2.40550 2.93061 -0.21103 -1.29770 1.84385 0.73548 -2.40615 -3.10325 0.04946 0.00558 -3.12490 3.10004 -0.05625 -0.00729 3.11961 -3.10325 0.04946 0.00557 -3.12490 3.10003 -0.05627 -0.00729 3.11959 0.00122 -3.13379 3.13178 -0.00323 0.00123 -3.13379 3.13179 -0.00323 0.00217 3.13964 -3.12510 0.01238 0.00217 3.13964 -3.12508 0.01239 -3.14158 -0.00665 -0.00654 3.12839 3.14159 -0.00666 -0.00654 3.12839 3.13992 0.00500 0.00243 -3.13248 3.13992 0.00500 0.00244 -3.13248</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="198">-0.00002 -0.00002 0.00011 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00003 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="198">0.00012 0.00012 -0.00006 0.00005 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00002 -0.00002 0.00001 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00004 0.00003 -0.00001 -0.00002 0.00004 0.00000 -0.00004 0.00003 -0.00002 -0.00002 0.00004 0.00001 0.00000 -0.00002 0.00006 -0.00003 0.00000 0.00001 0.00000 -0.00003 0.00005 -0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00003 -0.00003 0.00002 0.00001 -0.00003 0.00002 0.00001 0.00000 -0.00005 0.00004 0.00000 -0.00005 0.00004 0.00004 0.00000 0.00005 0.00000 -0.00003 0.00002 0.00005 0.00001 0.00006 -0.00002 -0.00009 -0.00007 0.00003 -0.00004 -0.00002 0.00000 -0.00007 -0.00005 -0.00024 -0.00031 -0.00027 -0.00034 -0.00027 -0.00035 -0.00004 -0.00010 -0.00008 0.00001 -0.00005 -0.00003 -0.00002 -0.00008 -0.00006 -0.00021 -0.00029 -0.00024 -0.00032 -0.00024 -0.00033 0.00006 -0.00001 0.00009 0.00002 0.00010 0.00004 -0.00004 0.00002 -0.00002 0.00005 0.00000 0.00006 0.00005 0.00010 0.00012 0.00017 -0.00004 -0.00007 -0.00011 -0.00015 0.00005 0.00009 0.00013 0.00017 -0.00003 -0.00007 -0.00011 -0.00015 -0.00004 -0.00001 -0.00009 -0.00005 -0.00005 -0.00001 -0.00009 -0.00005 0.00001 0.00001 0.00005 0.00005 0.00001 0.00001 0.00006 0.00005 -0.00002 -0.00006 -0.00005 -0.00009 -0.00001 -0.00006 -0.00005 -0.00009 0.00003 0.00007 0.00003 0.00008 0.00003 0.00007 0.00003 0.00008</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.total" size="198">-0.00010 -0.00010 0.00008 -0.00001 -0.00004 -0.00007 0.00000 -0.00004 -0.00007 0.00001 -0.00005 0.00003 -0.00002 -0.00005 0.00003 -0.00001 0.00002 -0.00004 0.00002 -0.00004 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00002 0.00005 0.00001 0.00005 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 -0.00002 0.00007 -0.00009 0.00001 0.00002 0.00004 -0.00005 0.00008 -0.00013 0.00002 0.00004 -0.00003 -0.00004 0.00001 -0.00005 0.00006 0.00004 -0.00001 -0.00003 0.00000 -0.00005 0.00003 0.00004 -0.00003 -0.00004 0.00006 0.00006 -0.00005 0.00000 0.00007 -0.00007 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00003 0.00003 0.00003 0.00000 -0.00003 0.00003 0.00000 -0.00003 0.00004 -0.00004 0.00001 0.00003 -0.00004 0.00001 0.00001 0.00005 -0.00006 0.00001 0.00005 -0.00006 0.00010 -0.00006 0.00001 -0.00001 -0.00016 -0.00009 0.00004 -0.00011 -0.00004 -0.00001 0.00008 0.00004 0.00005 0.00014 0.00010 0.00008 0.00017 0.00014 -0.00045 -0.00070 -0.00049 -0.00075 -0.00053 -0.00078 -0.00017 -0.00009 -0.00013 -0.00006 0.00001 -0.00003 -0.00004 0.00004 0.00000 -0.00041 -0.00068 -0.00048 -0.00074 -0.00051 -0.00077 -0.00002 -0.00009 -0.00010 -0.00017 -0.00005 -0.00012 0.00009 0.00016 0.00003 0.00011 0.00007 0.00015 0.00005 0.00014 0.00029 0.00038 -0.00004 -0.00017 -0.00029 -0.00042 0.00005 0.00014 0.00030 0.00039 -0.00003 -0.00015 -0.00029 -0.00041 -0.00011 -0.00002 -0.00020 -0.00011 -0.00012 -0.00002 -0.00021 -0.00011 0.00011 0.00011 0.00024 0.00024 0.00011 0.00011 0.00022 0.00023 0.00009 -0.00008 0.00000 -0.00017 0.00010 -0.00007 0.00000 -0.00017 -0.00009 0.00008 -0.00010 0.00008 -0.00010 0.00008 -0.00011 0.00007</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="198">3.44732 3.44732 2.36831 3.02749 2.92289 2.88873 2.08685 2.92289 2.88872 2.08685 2.90669 2.09329 2.08353 2.90668 2.09330 2.08352 2.68325 2.68206 2.68325 2.68206 2.66723 2.07328 2.66723 2.07329 2.67145 2.07033 2.67145 2.07033 2.66131 2.06696 2.66131 2.06696 2.65840 2.06716 2.65840 2.06716 1.79859 1.93543 1.89604 2.00301 1.93806 1.88966 1.79857 1.93543 1.89605 2.00299 1.93807 1.88967 1.84501 1.92585 2.00980 1.87171 1.94443 1.86342 1.84498 1.92579 2.00983 1.87170 1.94446 1.86344 2.19453 2.19455 1.89411 2.07497 2.14898 2.05874 2.07497 2.14898 2.05875 2.12377 2.08602 2.07335 2.12377 2.08602 2.07335 2.11744 2.10515 2.06051 2.11743 2.10516 2.06050 2.06974 2.11078 2.10264 2.06974 2.11078 2.10264 2.07507 2.10631 2.10179 2.07507 2.10631 2.10179 2.07945 2.08213 2.12158 2.07945 2.08213 2.12158 -0.65591 1.49570 -2.71277 1.49574 -2.63584 -0.56113 -2.71276 -0.56115 1.51356 0.53014 -1.48810 2.68447 -1.57592 2.68902 0.57840 2.55724 0.53900 -1.57162 1.51497 -1.59231 -2.73928 0.43662 -0.56356 2.61235 0.53035 -1.48784 2.68472 -1.57570 2.68929 0.57867 2.55746 0.53927 -1.57136 1.51491 -1.59238 -2.73938 0.43652 -0.56365 2.61225 2.93110 -0.21052 -1.29718 1.84438 0.73600 -2.40562 2.93070 -0.21086 -1.29767 1.84395 0.73555 -2.40601 -3.10319 0.04960 0.00587 -3.12452 3.10000 -0.05642 -0.00758 3.11918 -3.10320 0.04960 0.00587 -3.12452 3.10001 -0.05641 -0.00758 3.11918 0.00111 -3.13381 3.13158 -0.00334 0.00111 -3.13380 3.13158 -0.00334 0.00228 3.13975 -3.12485 0.01262 0.00228 3.13975 -3.12486 0.01262 -3.14149 -0.00674 -0.00654 3.12822 -3.14149 -0.00674 -0.00654 3.12821 3.13982 0.00508 0.00234 -3.13241 3.13982 0.00508 0.00234 -3.13241</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">0.000106 0.000010 0.003186 0.000614</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">-7.007013e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="36">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">19 20 8 5 6 9 21 7 10 22 8 23 24 8 25 26 11 13 12 14 15 27 16 28 17 29 18 30 19 31 20 32 19 33 20 34</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="36">1.8243 1.8243 1.2532 1.6021 1.5467 1.5287 1.1043 1.5467 1.5287 1.1043 1.5382 1.1077 1.1026 1.5382 1.1077 1.1026 1.4199 1.4193 1.4199 1.4193 1.4114 1.0971 1.4114 1.0971 1.4137 1.0956 1.4137 1.0956 1.4083 1.0938 1.4083 1.0938 1.4068 1.0939 1.4068 1.0939</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="63">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="63">5 5 5 6 6 9 4 4 4 7 7 10 4 4 4 8 8 23 5 5 5 8 8 25 3 3 6 4 4 11 5 5 12 9 9 15 10 10 16 9 9 17 10 10 18 11 11 19 12 12 20 13 13 19 14 14 20 1 1 15 2 2 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="63">4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="63">6 9 21 9 21 21 7 10 22 10 22 22 8 23 24 23 24 24 8 25 26 25 26 26 6 7 7 11 13 13 12 14 14 15 27 27 16 28 28 17 29 29 18 30 30 19 31 31 20 32 32 19 33 33 20 34 34 15 17 17 16 18 18</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="63">103.0501 110.8932 108.6314 114.7691 111.0418 108.2686 103.0484 110.8951 108.6309 114.7698 111.0417 108.2683 105.713 110.3449 115.1526 107.2436 111.404 106.7638 105.71 110.341 115.1548 107.2433 111.4075 106.765 125.7387 125.7405 108.5208 118.884 123.1304 117.9573 118.8831 123.1313 117.9571 121.6832 119.5197 118.794 121.6835 119.5196 118.7939 121.3202 120.6174 118.0573 121.32 120.6182 118.0566 118.5858 120.939 120.4741 118.5857 120.939 120.4742 118.8907 120.6853 120.4236 118.8909 120.6852 120.4235 119.1434 119.2947 121.5608 119.1434 119.2947 121.5608</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="63">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="98">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="98">6 6 6 9 9 9 21 21 21 5 5 5 9 9 9 21 21 21 5 5 6 6 21 21 4 4 4 10 10 10 22 22 22 4 4 7 7 22 22 4 4 23 23 24 24 5 5 25 25 26 26 4 4 13 13 4 4 11 11 5 5 14 14 5 5 12 12 9 9 27 27 10 10 28 28 9 9 29 29 10 10 30 30 11 11 31 31 12 12 32 32 13 13 33 33 14 14 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="98">4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="98">5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="98">7 10 22 7 10 22 7 10 22 8 23 24 8 23 24 8 23 24 11 13 11 13 11 13 8 25 26 8 25 26 8 25 26 12 14 12 14 12 14 3 7 3 7 3 7 3 6 3 6 3 6 15 27 15 27 17 29 17 29 16 28 16 28 18 30 18 30 19 31 19 31 20 32 20 32 19 33 19 33 20 34 20 34 1 17 1 17 2 18 2 18 1 15 1 15 2 16 2</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="98">-37.5862 85.7006 -155.4312 85.6999 -151.0133 -32.1451 -155.4323 -32.1455 86.7227 30.3758 -85.2664 153.8062 -90.2962 154.0616 33.1341 146.5147 30.8725 -90.0549 86.8273 -91.1925 -156.9209 25.0593 -32.259 149.7212 30.3965 -85.2418 153.8305 -90.2771 154.0846 33.1569 146.5339 30.8956 -90.0321 86.8214 -91.198 -156.9272 25.0534 -32.2653 149.7153 167.9411 -12.0565 -74.3173 105.6852 42.1724 -137.8252 167.9116 -12.0909 -74.3529 105.6447 42.14 -137.8624 -177.8028 2.8337 0.3198 -179.0436 177.6192 -3.2227 -0.4179 178.7402 -177.803 2.8339 0.3193 -179.0438 177.6189 -3.2239 -0.4178 178.7395 0.07 -179.5528 179.4379 -0.1849 0.0707 -179.5527 179.4383 -0.185 0.1242 179.8882 -179.0548 0.7092 0.1243 179.8881 -179.0538 0.71 -179.9993 -0.3812 -0.3747 179.2434 -180.0002 -0.3817 -0.375 179.2435 179.904 0.2864 0.1394 -179.4782 179.9044 0.2865 0.14</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="98">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-5.804908"
                                 y3="2.042908"
                                 z3="0.100521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="5.804932"
                                 y3="2.042865"
                                 z3="-0.10007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.000098"
                                 y3="-4.040687"
                                 z3="-0.000329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.406726"
                                 y3="-0.504483"
                                 z3="-0.670264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.40673"
                                 y3="-0.504626"
                                 z3="0.670246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.50633"
                                 y3="-1.969025"
                                 z3="-1.134258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.506322"
                                 y3="-1.96926"
                                 z3="1.133944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.0001"
                                 y3="-2.835766"
                                 z3="-0.000204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.767054"
                                 y3="0.123949"
                                 z3="-0.472784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.767064"
                                 y3="0.123832"
                                 z3="0.472882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.083502"
                                 y3="1.316434"
                                 z3="-1.141789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.083522"
                                 y3="1.316192"
                                 z3="1.142109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.716919"
                                 y3="-0.466292"
                                 z3="0.377912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.716922"
                                 y3="-0.466259"
                                 z3="-0.377925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.333718"
                                 y3="1.917082"
                                 z3="-0.969072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.333741"
                                 y3="1.916861"
                                 z3="0.9695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.969729"
                                 y3="0.121917"
                                 z3="0.559599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.969736"
                                 y3="0.121974"
                                 z3="-0.559504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.258983"
                                 y3="1.308646"
                                 z3="-0.119198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.2590"
                                 y3="1.308575"
                                 z3="0.119512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.157331"
                                 y3="0.07959"
                                 z3="-1.438818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.157315"
                                 y3="0.0793"
                                 z3="1.438923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.091944"
                                 y3="-2.150228"
                                 z3="-2.04749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.537521"
                                 y3="-2.258818"
                                 z3="-1.417019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.09183"
                                 y3="-2.150617"
                                 z3="2.047224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.537537"
                                 y3="-2.259153"
                                 z3="1.416523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.35427"
                                 y3="1.784774"
                                 z3="-1.803224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.354294"
                                 y3="1.784412"
                                 z3="1.803633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.476892"
                                 y3="-1.392265"
                                 z3="0.900749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.476885"
                                 y3="-1.392132"
                                 z3="-0.900935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.581747"
                                 y3="2.842693"
                                 z3="-1.488581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.581781"
                                 y3="2.842375"
                                 z3="1.489178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.709515"
                                 y3="-0.33492"
                                 z3="1.217086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.709517"
                                 y3="-0.334747"
                                 z3="-1.217077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                        </bondArray>
                        <formula concise="C17H14Cl2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">291.0872999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H14Cl2O/c18-13-5-1-11(2-6-13)16-9-15(20)10-17(16)12-3-7-14(19)8-4-12/h1-8,16-17H,9-10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,13,12,14,15,17,16,18,6,7,9,10,19,20,8,4,5,1,2,3/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,20.1/rA:34ClClO1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s3s6s7;s4;s5;s9;s10;s9;s10;s11;s12;s13;s14;s1s15s17;s2s16s18;s4;s5;s6;s6;s7;s7;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 11.611573 0.000000 8.409288 8.409395 0.000000 6.018611 6.737863 3.622002 0.000000 6.737875 6.018611 3.622003 1.568017 0.000000 6.759824 7.549625 2.415336 1.539511 2.496874 0.000000 7.549641 6.759823 2.415336 2.496877 1.539509 2.483990 0.000000 7.583363 7.583496 1.204921 2.459513 2.459518 1.514459 1.514459 0.000000 4.507255 7.820238 4.548576 1.511429 2.535145 2.531307 3.483007 3.479277 0.000000 7.820247 4.507254 4.548627 2.535138 1.511430 3.482997 2.531305 3.479353 3.658452 0.000000 3.989983 7.990011 5.860226 2.519852 3.577847 3.644416 4.762555 4.783779 1.403470 4.342386 0.000000 7.990016 3.989982 5.860272 3.577833 2.519854 4.762545 3.644423 4.783839 4.342379 1.403472 4.751871 0.000000 3.988572 8.896420 4.505606 2.537149 3.137533 3.071086 3.635902 3.624705 1.405102 4.523646 2.426689 5.177401 0.000000 8.896427 3.988573 4.505698 3.137531 2.537148 3.635890 3.071077 3.624837 4.523647 1.405101 5.177408 2.426691 5.486157 0.000000 2.695671 9.180736 6.895397 3.810583 4.747945 4.808663 5.854250 5.885684 2.432296 5.595798 1.397730 5.845053 2.806293 6.529932 0.000000 9.180736 2.695671 6.895464 4.747929 3.810583 5.854234 4.808667 5.885770 5.595786 2.432295 5.845047 1.397728 6.529922 2.806293 6.943563 0.000000 2.696079 9.983446 5.779166 3.820986 4.422465 4.385923 4.973724 4.981889 2.432611 5.737449 2.807035 6.197375 1.395899 6.777625 2.442123 7.531966 0.000000 9.983451 2.696080 5.779274 4.422458 3.820985 4.973709 4.385916 4.982032 5.737446 2.432609 6.197377 2.807035 6.777622 1.395898 7.531972 2.442122 8.017948 0.000000 1.725486 10.090680 6.838684 4.293133 5.067549 5.084868 5.918037 5.943769 2.781769 6.169893 2.403845 6.466709 2.403224 7.202810 1.395921 7.694456 1.397412 8.325496 0.000000 10.090681 1.725487 6.838778 5.067536 4.293133 5.918021 5.084866 5.943890 6.169885 2.781768 6.466705 2.403844 7.202803 2.403224 7.694457 1.395921 8.325492 1.397411 8.521327 0.000000 6.463163 6.127160 4.367003 1.118024 2.202648 2.174862 3.307368 3.254796 2.153705 2.499559 2.576692 3.449722 3.443807 2.823996 3.972966 4.389207 4.585639 3.912726 4.770304 4.556587 0.000000 6.127184 6.463163 4.366973 2.202653 1.118025 3.307372 2.174862 3.254752 2.499575 2.153707 3.449749 2.576694 2.824002 3.443807 4.389239 3.972966 3.912739 4.585639 4.556612 4.770304 2.894891 0.000000 7.547795 7.349334 2.788041 2.203157 3.192677 1.106688 3.213406 2.160975 3.332785 3.785453 4.191731 5.114293 4.075282 3.537472 5.425971 6.012711 5.334486 4.734372 5.883255 5.832973 2.312325 4.145841 0.000000 6.246468 8.611065 2.746951 2.216762 3.348728 1.107831 3.281547 2.168847 2.573294 4.490994 3.627158 5.695769 2.797482 4.732153 4.567835 6.845507 3.935804 6.060807 4.670920 6.977598 2.888105 3.940580 1.750555 0.000000 7.349460 7.547713 2.788055 3.192751 2.203161 3.213505 1.106687 2.160973 3.785560 3.332740 5.114392 4.191677 3.537604 4.075230 6.012824 5.425901 4.734505 5.334418 5.833099 5.883180 4.145889 2.312325 4.098836 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4629612 0.1250937 0.1043299</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
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                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">34  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="244">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="244">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   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="244">0.74381 1.22405 0.97428 1.01005 1.08643 0.92466 1.78701 1.79953 1.80252 0.22810 0.22735 0.22735 0.72882 0.88526 0.92048 0.60840 0.87836 0.95332 0.74381 1.22405 0.97428 1.01005 1.08643 0.92466 1.78701 1.79953 1.80252 0.22810 0.22735 0.22735 0.72882 0.88526 0.92049 0.60840 0.87835 0.95333 1.13245 0.85921 0.97759 0.82195 1.02478 1.10050 1.28212 0.34135 0.18806 0.40846 1.17429 0.81393 0.71892 0.65958 0.87928 0.88395 0.87210 0.06968 0.10314 0.12223 1.17429 0.81393 0.71892 0.65958 0.87928 0.88394 0.87211 0.06968 0.10310 0.12226 1.17423 0.81410 0.72646 0.64512 0.93139 0.86442 0.90389 0.27557 0.06815 0.17398 1.17423 0.81410 0.72646 0.64513 0.93139 0.86442 0.90390 0.27555 0.06816 0.17399 1.17465 0.81383 0.80072 0.32462 0.70002 0.88926 0.88145 0.15443 0.05611 0.11564 1.17438 0.81385 0.75625 0.38542 0.88883 0.87939 0.82890 -0.13940 -0.10857 -0.00094 1.17438 0.81385 0.75625 0.38543 0.88883 0.87937 0.82893 -0.13940 -0.10848 -0.00102 1.17437 0.81398 0.75291 0.54778 0.91068 0.88056 0.83672 0.16325 0.14946 0.23117 1.17437 0.81398 0.75291 0.54778 0.91068 0.88053 0.83674 0.16325 0.14947 0.23116 1.17433 0.81399 0.75048 0.53567 0.90368 0.89577 0.83798 0.02457 0.21686 0.19607 1.17433 0.81399 0.75048 0.53567 0.90368 0.89575 0.83800 0.02457 0.21687 0.19607 1.17435 0.81404 0.75237 0.51049 0.89859 0.90063 0.83194 -0.01002 0.18695 0.13809 1.17435 0.81404 0.75237 0.51049 0.89860 0.90061 0.83196 -0.01002 0.18697 0.13808 1.17435 0.81403 0.75108 0.52187 0.92182 0.87021 0.84003 0.11977 0.03664 0.18631 1.17435 0.81403 0.75108 0.52187 0.92182 0.87018 0.84005 0.11977 0.03667 0.18628 1.17437 0.81398 0.75384 0.61246 0.81050 0.89977 0.88917 -0.01844 0.07437 0.15623 1.17437 0.81398 0.75384 0.61246 0.81050 0.89975 0.88919 -0.01844 0.07440 0.15619 0.51336 0.23196 0.51336 0.23196 0.50631 0.22697 0.50454 0.21726 0.50631 0.22697 0.50454 0.21726 0.51801 0.23854 0.51801 0.23854 0.51951 0.23947 0.51951 0.23947 0.51418 0.22937 0.51418 0.22937 0.51399 0.23055 0.51399 0.23055</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.0001 1.4514 0.0001</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.4514</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-147.7838 -145.5586 -123.9518</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.0003 -2.6946 -0.0019</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-8.6857 -6.4605 15.1463 -0.0003 -2.6946 -0.0019</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-0.0005 8.6993 -0.0228 -0.0002 -90.8686 -0.0138 0.0042 -33.4935 0.0011 22.6532</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-10117.7945 -2902.6040 -554.0250 0.0360 -217.5567 -0.0031 -0.1381 -116.9890 -0.0786 -2010.4703 -1647.8923 -461.6396 -0.0348 10.9011 0.0187</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-6.270873"
                                 y3="1.439414"
                                 z3="0.421737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="6.270914"
                                 y3="1.439385"
                                 z3="-0.421294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.000509"
                                 y3="-3.766327"
                                 z3="-0.000439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.41043"
                                 y3="-0.18812"
                                 z3="-0.687914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.410411"
                                 y3="-0.188254"
                                 z3="0.687906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.172538"
                                 y3="-1.614548"
                                 z3="-1.236682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.172444"
                                 y3="-1.614776"
                                 z3="1.236389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.000204"
                                 y3="-2.513115"
                                 z3="-0.000262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.877186"
                                 y3="0.1693"
                                 z3="-0.447611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.877186"
                                 y3="0.169169"
                                 z3="0.447717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.255924"
                                 y3="1.537667"
                                 z3="-0.431483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.255922"
                                 y3="1.537539"
                                 z3="0.431735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.881392"
                                 y3="-0.802041"
                                 z3="-0.197624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.881411"
                                 y3="-0.802146"
                                 z3="0.19769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.584423"
                                 y3="1.936124"
                                 z3="-0.169763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.584435"
                                 y3="1.936027"
                                 z3="0.17013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.217727"
                                 y3="-0.425664"
                                 z3="0.06885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.217757"
                                 y3="-0.425734"
                                 z3="-0.068679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.549117"
                                 y3="0.941444"
                                 z3="0.081681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.549144"
                                 y3="0.941376"
                                 z3="-0.081362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.025825"
                                 y3="0.572736"
                                 z3="-1.358941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.025836"
                                 y3="0.572488"
                                 z3="1.359067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.776327"
                                 y3="-1.654559"
                                 z3="-1.806831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.961536"
                                 y3="-1.997144"
                                 z3="-1.905074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.776664"
                                 y3="-1.654887"
                                 z3="1.806138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.961186"
                                 y3="-1.997415"
                                 z3="1.905048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.503553"
                                 y3="2.309272"
                                 z3="-0.637039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.503537"
                                 y3="2.309122"
                                 z3="0.63732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.641731"
                                 y3="-1.870835"
                                 z3="-0.219869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.641771"
                                 y3="-1.870947"
                                 z3="0.219833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.864291"
                                 y3="2.993495"
                                 z3="-0.167491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.864297"
                                 y3="2.9934"
                                 z3="0.167973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.983828"
                                 y3="-1.183148"
                                 z3="0.258338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.983872"
                                 y3="-1.183196"
                                 z3="-0.258198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                        </bondArray>
                        <formula concise="C17H14Cl2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">291.0872999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H14Cl2O/c18-13-5-1-11(2-6-13)16-9-15(20)10-17(16)12-3-7-14(19)8-4-12/h1-8,16-17H,9-10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,13,12,14,15,17,16,18,6,7,9,10,19,20,8,4,5,1,2,3/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,20.1/rA:34ClClO1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s3s6s7;s4;s5;s9;s10;s9;s10;s11;s12;s13;s14;s1s15s17;s2s16s18;s4;s5;s6;s6;s7;s7;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 12.570089 0.000000 8.161386 8.160548 0.000000 6.182637 6.881875 3.666751 0.000000 6.881839 6.182639 3.666667 1.602080 0.000000 7.019026 7.177008 2.487649 1.546749 2.465397 0.000000 7.176912 7.019056 2.487664 2.465366 1.546747 2.497016 0.000000 7.424755 7.424374 1.253213 2.459082 2.459029 1.538179 1.538175 0.000000 4.655474 8.246535 4.383477 1.528683 2.578826 2.590477 3.196837 3.304552 0.000000 8.246518 4.655478 4.383023 2.578856 1.528683 3.196907 2.590484 3.304299 3.859653 0.000000 4.105784 8.527410 5.780108 2.539675 3.367667 3.863328 4.314704 4.656705 1.419906 4.441664 0.000000 8.527366 4.105783 5.779676 3.367632 2.539664 4.314705 3.863345 4.656466 4.441611 1.419906 4.593680 0.000000 4.110512 9.425430 4.138990 2.592863 3.463649 3.012922 3.470280 3.357131 1.419305 4.899365 2.433133 5.679940 0.000000 9.425449 4.110515 4.138263 3.463746 2.592878 3.470451 3.012933 3.356777 4.899426 1.419307 5.680035 2.433133 5.776346 0.000000 2.795283 9.871053 6.737830 3.854235 4.605136 5.038506 5.357257 5.716118 2.472554 5.773438 1.411444 5.884751 2.827114 7.031369 0.000000 9.871020 2.795282 6.737244 4.605126 3.854230 5.357289 5.038531 5.715821 5.773408 2.472558 5.884762 1.411445 7.031300 2.827117 7.176911 0.000000 2.796150 10.664438 5.381296 3.889040 4.675388 4.413775 4.695821 4.706716 2.469584 6.135579 2.820226 6.774509 1.413668 7.110281 2.456837 8.152397 0.000000 10.664457 2.796151 5.380465 4.675470 3.889049 4.695977 4.413794 4.706335 6.135633 2.469584 6.774593 2.820222 7.110285 1.413668 8.152460 2.456836 8.436605 0.000000 1.824296 10.843154 6.547438 4.358546 5.122562 5.236947 5.491880 5.712881 2.831178 6.482882 2.424367 6.840060 2.428797 7.633237 1.408278 8.194613 1.406758 8.874112 0.000000 10.843151 1.824297 6.546686 5.122600 4.358549 5.491975 5.236973 5.712524 6.482897 2.831181 6.840109 2.424365 7.633209 2.428800 8.194647 1.408276 8.874085 1.406758 9.099721 0.000000 6.600785 6.374276 4.546828 1.104309 2.217340 2.199661 3.397417 3.371816 2.148194 2.618094 2.645307 3.018393 3.419150 3.530973 4.038176 4.106132 4.587278 4.498223 4.810554 4.714712 0.000000 6.374217 6.600777 4.546897 2.217334 1.104309 3.397434 2.199657 3.371854 2.618042 2.148189 3.018432 2.645314 3.530838 3.419137 4.106137 4.038176 4.498101 4.587264 4.714649 4.810546 2.718498 0.000000 8.012628 6.456213 2.885223 2.193355 2.916789 1.107708 3.102812 2.145501 3.495007 3.101751 4.612639 4.170116 4.085982 3.029207 5.881253 4.968516 5.474389 4.046557 6.218204 4.893901 2.392635 3.952988 0.000000 6.738920 8.143689 2.771854 2.248948 3.446429 1.102564 3.361682 2.195331 2.766965 4.276317 4.042500 5.320404 2.833639 4.540692 5.036014 6.359415 4.119309 5.715484 5.045120 6.506030 2.806676 4.258305 1.774031 0.000000 6.455819 8.012760 2.885463 2.916475 2.193308 3.102474 1.107713 2.145498 3.101321 3.495054 4.169839 4.612715 3.028579 4.086047 4.968204 5.881357 4.045995 5.474486 4.893474 6.218316 3.952722 2.392658 3.932597 3.731543 0.000000 8.143383 6.739189 2.771792 3.446495 2.248966 3.361902 1.102557 2.195368 4.276215 2.767120 5.320337 4.042634 4.540436 2.833902 6.359255 5.036203 5.715170 4.119591 6.505766 5.045369 4.258427 2.806548 3.732260 4.267774 1.774044 0.000000 4.960343 7.825956 6.291294 2.726624 3.414144 4.186590 4.660135 5.091384 2.180589 4.145616 1.097128 3.983906 3.431005 5.441103 2.165088 5.165119 3.917256 6.366843 3.415110 6.230173 2.423984 3.030595 4.719982 4.521827 4.712965 5.575366 0.000000 7.825876 4.960341 6.291019 3.414050 2.726605 4.660075 4.186606 5.091217 4.145505 2.180588 3.983846 1.097128 5.440963 3.431005 5.165061 2.165087 6.366716 3.917252 6.230081 3.415106 3.030466 2.424005 4.713118 5.575329 4.720044 4.521896 3.265974 0.000000 4.953795 9.509646 3.259214 2.833603 3.601487 2.682630 3.178967 2.727741 2.190559 5.002789 3.436789 6.002383 1.095561 5.641060 3.922259 7.308176 2.157694 7.011687 3.411447 7.722461 3.792675 3.912260 3.774698 2.383050 2.762212 4.184771 4.352331 5.948955 0.000000 9.509705 4.953788 3.258413 3.601644 2.833640 3.179231 2.682645 2.727398 5.002906 2.190569 6.002523 3.436794 5.641114 1.095560 7.308287 3.922261 7.011730 2.157686 7.722532 3.411443 3.912453 3.792671 2.762982 4.185090 3.774751 2.383340 5.949132 4.352338 5.301767 0.000000 2.924721 10.256805 7.788439 4.724688 5.397065 6.000522 6.285083 6.729416 3.464553 6.428052 2.185399 6.319485 3.920853 7.748854 1.093785 7.530985 3.445493 8.776126 2.177610 8.660513 4.734198 4.788046 6.769577 6.029234 5.919130 7.244986 2.502343 5.470801 5.015885 8.132752 0.000000 10.256751 2.924722 7.787884 5.397027 4.724678 6.285084 6.000548 6.729132 6.427995 3.464556 6.319463 2.185400 7.748765 3.920856 7.530958 1.093785 8.776043 3.445492 8.660457 2.177610 4.788000 4.734200 5.919369 7.245117 6.769688 6.029404 5.470822 2.502341 8.132626 5.015887 7.735865 0.000000 2.925921 11.576217 5.619911 4.775086 5.502014 5.056649 5.265931 5.164907 3.461026 6.995580 3.914096 7.736031 2.184807 7.874695 3.445498 9.118781 1.093892 9.238495 2.175792 9.772745 5.549356 5.373597 6.137307 4.639157 4.507599 6.222369 5.011089 7.377363 2.487371 7.656652 4.345001 9.784735 0.000000 11.576256 2.925920 5.618978 5.502120 4.775099 5.266124 5.056668 5.164510 6.995659 3.461027 7.736134 3.914092 7.874728 2.184806 9.118863 3.445496 9.238520 1.093892 9.772794 2.175791 5.373748 5.549338 4.508202 6.222748 6.137406 4.639460 7.377503 5.011085 7.656641 2.487358 9.784834 4.345000 9.981075 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6068035 0.1102198 0.0963873</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= 224 224 224 224 224 MxSgAt= 34 MxSgA2= 34.</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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= 12246 NPrTT= 61186 LenC2= 10388 LenP2D= 33326.</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= 244 RedAO= T EigKep= 7.41D-04 NBF= 244</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244</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= 223 223 223 223 223 MxSgAt= 34 MxSgA2= 34.</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">-1650.01584046169</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1650.07020028967</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.054359827981</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1650.31399955455</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.243799264877</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1650.29026288489</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.023736669651</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1650.38025409370</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.089991208802</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1650.38362583313</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003371739429</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1650.38401227149</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000386438368</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1650.38404879877</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000036527274</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1650.38405233287</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003534105</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1650.38433650062</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000284167743</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1650.38434066532</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004164707</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1650.38434037464</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000290682</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1650.38434072645</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000351814</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1650.38434074358</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017122</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1650.38434074372</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000140</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1650.38434074384</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000123</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1650.38434074382</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000021</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">-1650.38434074</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.645209645189e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.143817432599e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.218520477975e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      200154 IEndB=      200154 NGot=   402653184 MDV=   402529451</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402529451 LenY=   402469474</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">5.24192083e-05 5.71035832e-01 4.55432736e-05</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="34">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="34">17 17 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.041641438 0.019696816 0.005906118</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.041641152 0.019697356 -0.005902388</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000006466 -0.078154459 -0.000005324</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001849558 0.005672136 -0.012643224</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001850708 0.005671049 0.012643812</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004637009 0.002794454 -0.012544998</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004627058 0.002790353 0.012551459</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000016682 0.054285396 -0.000001691</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011036624 -0.000368737 -0.007095867</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011036667 -0.000369059 0.007097737</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002279760 0.002756050 -0.002701038</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002280742 0.002753626 0.002700694</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001463273 -0.004185011 0.002648129</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001463430 -0.004184252 -0.002648841</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000278779 0.006116114 -0.004144537</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000277469 0.006116509 0.004145720</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002546430 -0.005329523 0.005069710</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002546595 -0.005328666 -0.005071046</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020052186 -0.009099975 -0.003090224</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020051782 -0.009100289 0.003088357</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005589471 -0.001993803 0.007445834</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005589227 -0.001993017 -0.007447239</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002174206 -0.001925069 0.001410609</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001518219 -0.000995435 0.002187988</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002174290 -0.001922772 -0.001408629</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001519599 -0.000996387 -0.002191022</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003084680 0.000791558 -0.002122808</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003084643 0.000791404 0.002123081</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000141798 -0.003854417 0.002328417</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000141764 -0.003853797 -0.002328952</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001629202 0.002403326 -0.000903533</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001628918 0.002402735 0.000903957</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002470215 -0.000542227 0.001496389</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002470376 -0.000541985 -0.001496652</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.078154459</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012569231</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1650.40390007936</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1650.40462634866</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000726269296</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1650.40462717042</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000821758</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1650.40462689181</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000278605</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1650.40464137226</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014480452</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1650.40464364308</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002270815</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1650.40464167034</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001972742</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1650.40464473338</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003063044</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1650.40464485820</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000124824</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1650.40464486041</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002208</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1650.40464486098</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000565</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1650.40464486105</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000071</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1650.40464486104</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000007</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">-1650.40464486</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.644082466732e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.100789007788e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.197558989263e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      200154 IEndB=      200154 NGot=   402653184 MDV=   402529451</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402529451 LenY=   402469474</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="244">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244</array>
                     <array dataType="xsd:string" dictRef="x:label" size="244">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="244">-100.709525 -100.709522 -18.770601 -10.003431 -9.977290 -9.977287 -9.936943 -9.936926 -9.936532 -9.936477 -9.932645 -9.932642 -9.931975 -9.931971 -9.929247 -9.929240 -9.929061 -9.929057 -9.919593 -9.919589 -9.188533 -9.188531 -7.014289 -7.014287 -7.000580 -7.000577 -7.000221 -7.000219 -0.966894 -0.823653 -0.819808 -0.799547 -0.773723 -0.760221 -0.703738 -0.703006 -0.701339 -0.687018 -0.664993 -0.630262 -0.578582 -0.574195 -0.572720 -0.543442 -0.527432 -0.496584 -0.483007 -0.472960 -0.449638 -0.444312 -0.431528 -0.427347 -0.424929 -0.412185 -0.403065 -0.399276 -0.395323 -0.386100 -0.374599 -0.369305 -0.361741 -0.361569 -0.351198 -0.348661 -0.338207 -0.337498 -0.324935 -0.322706 -0.310407 -0.308207 -0.295792 -0.288059 -0.275386 -0.275277 -0.251206 -0.250688 -0.231899 -0.222748 -0.211548 -0.083648 -0.063109 -0.062492 -0.062371 -0.051899 -0.022405 -0.020918 0.057436 0.064691 0.073827 0.079279 0.081792 0.087507 0.087557 0.110204 0.111706 0.120367 0.124487 0.135427 0.140588 0.141717 0.141877 0.149496 0.153667 0.159348 0.167661 0.177205 0.190568 0.192067 0.197866 0.205347 0.212551 0.213383 0.223184 0.234584 0.244532 0.264445 0.272257 0.277525 0.282676 0.286076 0.295551 0.300757 0.309506 0.309696 0.324010 0.327819 0.328731 0.331597 0.347773 0.348736 0.352173 0.355539 0.361819 0.363134 0.374150 0.381328 0.386487 0.393348 0.394646 0.399885 0.400103 0.409516 0.412967 0.415891 0.420780 0.424853 0.429723 0.437627 0.441243 0.456051 0.461498 0.473826 0.486862 0.495672 0.498988 0.509393 0.517878 0.532627 0.536186 0.570399 0.580522 0.591539 0.595816 0.600087 0.611985 0.617147 0.625531 0.647109 0.676094 0.679697 0.684132 0.687020 0.687987 0.706021 0.708936 0.733572 0.743820 0.771025 0.773054 0.801371 0.801885 0.825709 0.870477 0.874398 0.886570 0.891689 0.892225 0.930164 0.950152 0.974834 0.979945 0.985526 0.989595 0.992641 1.021440 1.031327 1.033380 1.076321 1.089207 1.099134 1.120141 1.125177 1.150323 1.169156 1.190714 1.232179 1.244986 1.299282 1.303550 1.346523 1.346602 1.445555 1.448742 1.466317 1.503243 1.703597 5.868705 5.868823 5.899594 5.900328 5.903655 5.904272 8.799105 8.800016 22.261338 22.329159 22.435865 22.493288 22.526767 22.551335 22.553208 22.586028 22.611232 22.627502 22.635621 22.675249 22.680327 22.685485 22.715791 22.769251 22.770251 41.536695 217.700425 217.701723</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="244">137.016894 137.016894 29.116686 15.956504 15.956512 15.956576 15.954282 15.956174 15.957188 15.956936 15.954554 15.954770 15.954509 15.954595 15.954141 15.954749 15.954466 15.954536 15.954623 15.954965 21.398095 21.398095 20.479090 20.479090 20.497526 20.497526 20.497587 20.497587 2.657755 1.678855 1.843608 1.778573 2.242802 2.102994 1.773483 1.608393 1.666615 1.884962 1.649259 1.765604 1.536859 1.484684 1.591603 1.530653 1.305129 1.324066 1.115311 1.402401 1.362659 1.407584 1.473705 1.450287 1.341885 1.690275 1.219223 1.251897 1.297784 1.419710 1.401638 1.581344 1.220596 1.353502 1.704327 1.507613 1.546360 1.315436 1.478312 1.420976 1.750230 1.524018 1.760606 1.820868 2.380273 2.379544 1.143745 1.144505 1.695964 1.643180 2.274430 1.858671 1.576223 1.385856 1.438856 1.577879 2.627873 2.661778 1.571148 1.263944 1.513724 1.233560 1.175181 1.321435 1.262151 1.340820 1.328092 1.283853 1.220736 1.295262 1.355866 1.386883 1.439924 1.437707 1.418843 1.427667 1.195201 1.463661 1.384472 0.935595 1.459693 1.140221 1.310932 1.338562 1.512242 1.516136 1.303917 1.285638 1.359688 1.435092 1.412741 1.407947 1.342831 1.936496 1.935083 1.525329 1.349384 1.526167 1.589399 1.815353 1.867756 2.056358 1.672129 1.752119 2.000368 2.130920 2.211175 2.093109 1.678353 1.864081 1.712751 1.980588 2.012770 1.999982 1.894094 1.750043 2.001212 1.854780 2.575758 1.888349 2.176285 1.922339 1.873978 2.033934 2.476931 1.965352 1.865361 2.674960 2.425341 2.473569 1.801465 2.106462 2.181479 2.516192 2.959116 2.009368 3.161585 2.950358 2.841209 2.007081 2.724251 2.256191 2.500535 2.847035 3.082383 2.471604 2.324900 2.538161 2.598240 2.638439 2.582798 2.740009 2.634154 2.634807 2.741606 2.511802 2.764183 2.838130 2.668937 3.036255 3.006804 3.028287 3.080131 3.016040 2.883367 2.995457 3.080753 2.987474 3.096365 3.033623 3.515711 3.497269 2.946109 2.699292 2.950205 2.752498 2.631093 2.793924 2.766075 2.656439 2.938241 2.835187 2.826144 2.866474 2.988686 3.062233 3.186882 5.067878 16.519137 16.519083 16.515228 16.515183 16.580232 16.580774 34.858937 34.860167 57.410156 57.404670 57.409901 57.413204 57.406699 57.408206 57.408268 57.403363 57.408575 57.386916 57.399609 57.396004 57.381042 57.392936 57.399799 57.383018 57.385300 105.843006 561.917737 561.919169</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.644082466732D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT5444.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-14T17:18:31.000+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="34">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="34">Cl Cl O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="34">-0.009783 -0.009784 -0.136470 -0.297099 -0.297090 -0.577311 -0.577318 0.089279 0.521885 0.521875 -0.460884 -0.460882 -0.349415 -0.349416 -0.197446 -0.197444 -0.236099 -0.236100 -0.166252 -0.166252 0.254680 0.254682 0.266726 0.278202 0.266724 0.278207 0.243455 0.243456 0.241021 0.241023 0.256450 0.256450 0.255465 0.255465</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="74">-9.97729 -9.93694 -9.93693 -9.93653 -9.93648 -9.93265 -9.93264 -9.93198 -9.93197 -9.92925 -9.92924 -9.92906 -9.92906 -9.91959 -9.91959 -9.18853 -9.18853 -7.01429 -7.01429 -7.00058 -7.00058 -7.00022 -7.00022 -0.96689 -0.82365 -0.81981 -0.79955 -0.77372 -0.76022 -0.70374 -0.70301 -0.70134 -0.68702 -0.66499 -0.63026 -0.57858 -0.57420 -0.57272 -0.54344 -0.52743 -0.49658 -0.48301 -0.47296 -0.44964 -0.44431 -0.43153 -0.42735 -0.42493 -0.41219 -0.40307 -0.39928 -0.39532 -0.38610 -0.37460 -0.36931 -0.36174 -0.36157 -0.35120 -0.34866 -0.33821 -0.33750 -0.32493 -0.32271 -0.31041 -0.30821 -0.29579 -0.28806 -0.27539 -0.27528 -0.25121 -0.25069 -0.23190 -0.22275 -0.21155</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="165">-0.08365 -0.06311 -0.06249 -0.06237 -0.05190 -0.02241 -0.02092 0.05744 0.06469 0.07383 0.07928 0.08179 0.08751 0.08756 0.11020 0.11171 0.12037 0.12449 0.13543 0.14059 0.14172 0.14188 0.14950 0.15367 0.15935 0.16766 0.17721 0.19057 0.19207 0.19787 0.20535 0.21255 0.21338 0.22318 0.23458 0.24453 0.26445 0.27226 0.27752 0.28268 0.28608 0.29555 0.30076 0.30951 0.30970 0.32401 0.32782 0.32873 0.33160 0.34777 0.34874 0.35217 0.35554 0.36182 0.36313 0.37415 0.38133 0.38649 0.39335 0.39465 0.39988 0.40010 0.40952 0.41297 0.41589 0.42078 0.42485 0.42972 0.43763 0.44124 0.45605 0.46150 0.47383 0.48686 0.49567 0.49899 0.50939 0.51788 0.53263 0.53619 0.57040 0.58052 0.59154 0.59582 0.60009 0.61199 0.61715 0.62553 0.64711 0.67609 0.67970 0.68413 0.68702 0.68799 0.70602 0.70894 0.73357 0.74382 0.77102 0.77305 0.80137 0.80189 0.82571 0.87048 0.87440 0.88657 0.89169 0.89223 0.93016 0.95015 0.97483 0.97994 0.98553 0.98960 0.99264 1.02144 1.03133 1.03338 1.07632 1.08921 1.09913 1.12014 1.12518 1.15032 1.16916 1.19071 1.23218 1.24499 1.29928 1.30355 1.34652 1.34660 1.44556 1.44874 1.46632 1.50324 1.70360 5.86870 5.86882 5.89959 5.90033 5.90366 5.90427 8.79911 8.80002 22.26134 22.32916 22.43587 22.49329 22.52677 22.55134 22.55321 22.58603 22.61123 22.62750 22.63562 22.67525 22.68033 22.68548 22.71579 22.76925 22.77025 41.53670 217.70043 217.70172</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="244">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="244">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="244">-100.70952 -100.70952 -18.77060 -10.00343 -9.97729 -9.97729 -9.93694 -9.93693 -9.93653 -9.93648 -9.93265 -9.93264 -9.93198 -9.93197 -9.92925 -9.92924 -9.92906 -9.92906 -9.91959 -9.91959 -9.18853 -9.18853 -7.01429 -7.01429 -7.00058 -7.00058 -7.00022 -7.00022 -0.96689 -0.82365 -0.81981 -0.79955 -0.77372 -0.76022 -0.70374 -0.70301 -0.70134 -0.68702 -0.66499 -0.63026 -0.57858 -0.57420 -0.57272 -0.54344 -0.52743 -0.49658 -0.48301 -0.47296 -0.44964 -0.44431 -0.43153 -0.42735 -0.42493 -0.41219 -0.40307 -0.39928 -0.39532 -0.38610 -0.37460 -0.36931 -0.36174 -0.36157 -0.35120 -0.34866 -0.33821 -0.33750 -0.32493 -0.32271 -0.31041 -0.30821 -0.29579 -0.28806 -0.27539 -0.27528 -0.25121 -0.25069 -0.23190 -0.22275 -0.21155 -0.08365 -0.06311 -0.06249 -0.06237 -0.05190 -0.02241 -0.02092 0.05744 0.06469 0.07383 0.07928 0.08179 0.08751 0.08756 0.11020 0.11171 0.12037 0.12449 0.13543 0.14059 0.14172 0.14188 0.14950 0.15367 0.15935 0.16766 0.17721 0.19057 0.19207 0.19787 0.20535 0.21255 0.21338 0.22318 0.23458 0.24453 0.26445 0.27226 0.27752 0.28268 0.28608 0.29555 0.30076 0.30951 0.30970 0.32401 0.32782 0.32873 0.33160 0.34777 0.34874 0.35217 0.35554 0.36182 0.36313 0.37415 0.38133 0.38649 0.39335 0.39465 0.39988 0.40010 0.40952 0.41297 0.41589 0.42078 0.42485 0.42972 0.43763 0.44124 0.45605 0.46150 0.47383 0.48686 0.49567 0.49899 0.50939 0.51788 0.53263 0.53619 0.57040 0.58052 0.59154 0.59582 0.60009 0.61199 0.61715 0.62553 0.64711 0.67609 0.67970 0.68413 0.68702 0.68799 0.70602 0.70894 0.73357 0.74382 0.77102 0.77305 0.80137 0.80189 0.82571 0.87048 0.87440 0.88657 0.89169 0.89223 0.93016 0.95015 0.97483 0.97994 0.98553 0.98960 0.99264 1.02144 1.03133 1.03338 1.07632 1.08921 1.09913 1.12014 1.12518 1.15032 1.16916 1.19071 1.23218 1.24499 1.29928 1.30355 1.34652 1.34660 1.44556 1.44874 1.46632 1.50324 1.70360 5.86870 5.86882 5.89959 5.90033 5.90366 5.90427 8.79911 8.80002 22.26134 22.32916 22.43587 22.49329 22.52677 22.55134 22.55321 22.58603 22.61123 22.62750 22.63562 22.67525 22.68033 22.68548 22.71579 22.76925 22.77025 41.53670 217.70043 217.70172</array>
                        <matrix cols="244"
                                dataType="xsd:double"
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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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">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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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>
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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">16  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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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">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <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>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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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">20  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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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">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  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="244">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="244">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   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="244">0.74383 1.22402 0.97459 1.01039 1.08807 0.92779 1.78405 1.80173 1.80175 0.22877 0.22735 0.22793 0.68527 0.91071 0.90474 0.60704 0.93883 0.96675 0.74383 1.22402 0.97459 1.01039 1.08807 0.92779 1.78405 1.80173 1.80175 0.22877 0.22735 0.22793 0.68527 0.91071 0.90474 0.60703 0.93882 0.96676 1.13255 0.85912 0.98067 0.84864 0.96281 1.06752 1.33671 0.33731 0.20887 0.43929 1.17434 0.81395 0.71988 0.65424 0.86290 0.89354 0.85901 0.04198 0.15006 0.10463 1.17434 0.81395 0.71988 0.65424 0.86290 0.89353 0.85902 0.04200 0.15005 0.10467 1.17424 0.81413 0.72292 0.67383 0.93420 0.86141 0.89519 0.28679 0.08114 0.15269 1.17424 0.81413 0.72292 0.67385 0.93420 0.86142 0.89518 0.28681 0.08116 0.15267 1.17475 0.81381 0.79839 0.36207 0.63951 0.87148 0.90887 0.19776 0.03717 0.08177 1.17440 0.81391 0.75536 0.41077 0.89658 0.91571 0.76817 -0.15738 -0.28754 0.19280 1.17440 0.81391 0.75536 0.41077 0.89659 0.91571 0.76817 -0.15741 -0.28756 0.19280 1.17438 0.81403 0.75146 0.55842 0.91600 0.92589 0.77228 0.14973 0.11552 0.24722 1.17438 0.81403 0.75146 0.55842 0.91600 0.92589 0.77228 0.14973 0.11552 0.24722 1.17437 0.81401 0.75057 0.56810 0.90551 0.94182 0.77008 0.01708 0.20207 0.24079 1.17437 0.81401 0.75057 0.56812 0.90551 0.94183 0.77007 0.01707 0.20208 0.24079 1.17438 0.81407 0.75291 0.52827 0.90170 0.94126 0.77330 -0.02065 0.13518 0.21607 1.17438 0.81407 0.75291 0.52827 0.90170 0.94126 0.77330 -0.02066 0.13519 0.21607 1.17438 0.81405 0.75221 0.53434 0.92878 0.91306 0.77495 0.11062 -0.00104 0.22976 1.17438 0.81405 0.75221 0.53434 0.92879 0.91305 0.77495 0.11062 -0.00104 0.22976 1.17451 0.81398 0.75026 0.65409 0.76536 0.94073 0.82554 -0.03588 -0.01264 0.23665 1.17451 0.81398 0.75026 0.65409 0.76536 0.94072 0.82554 -0.03589 -0.01264 0.23666 0.51661 0.22081 0.51661 0.22081 0.50482 0.22623 0.50746 0.21956 0.50482 0.22625 0.50746 0.21954 0.51545 0.24610 0.51545 0.24610 0.51620 0.23402 0.51620 0.23401 0.51155 0.23233 0.51155 0.23233 0.51127 0.23103 0.51127 0.23103</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="34">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="34">Cl Cl O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="34">-0.053603 -0.053605 -0.173483 -0.274539 -0.274581 -0.596542 -0.596566 0.114423 0.517217 0.517252 -0.424928 -0.424931 -0.384408 -0.384414 -0.216491 -0.216498 -0.231113 -0.231103 -0.112606 -0.112604 0.262572 0.262575 0.268947 0.272981 0.268934 0.273000 0.238447 0.238447 0.249786 0.249798 0.256121 0.256121 0.257697 0.257697</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">-3.33982035e-04 8.16200934e-01 8.95919663e-05</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.0008 2.0746 0.0002</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.0746</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-154.4623 -136.9640 -131.9479</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.0035 0.6953 -0.0020</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-13.3376 4.1607 9.1768 0.0035 0.6953 -0.0020</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-0.0122 52.3563 -0.0254 -0.0190 -87.4923 -0.0139 -0.0024 -27.2092 0.0059 6.1666</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-11927.1635 -2253.2032 -397.2928 0.0650 121.9363 0.1250 -0.1248 99.5532 -0.0867 -2053.3017 -1955.8855 -399.6159 -0.0286 46.4723 0.0271</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">-1650.4046449</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">2.525E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.268E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-9.91615,3.0933963,6.8227537,0.002571,0.5169379,-0.0014898</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C17H14Cl2O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.000334 0.8162009 0.0000896</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="-6.27087329"
                        y3="1.43941409"
                        z3="0.42173746">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000018418 -0.000002936 -0.000023997</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000018494 -0.000003062 0.000024274</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000001969 -0.000106073 0.000000738</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000007994 -0.000003748 0.000011576</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000009556 -0.000002261 -0.000008846</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000028096 -0.000023597 0.000001243</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000035370 -0.000021650 -0.000004517</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000009688 0.000151874 0.000002497</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000023816 -0.000014534 0.000007582</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000023102 -0.000016268 -0.000010882</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000012804 0.000003922 -0.000007152</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000013539 0.000004913 0.000007989</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000005150 0.000007390 -0.000009995</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000006556 0.000007662 0.000011629</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000024342 0.000003798 -0.000010040</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000026252 0.000004322 0.000009630</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000012085 0.000005480 -0.000018553</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000011379 0.000006263 0.000018619</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000047603 -0.000002685 0.000001053</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000048289 -0.000004115 -0.000001501</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000001744 -0.000000036 -0.000005045</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000002190 0.000000274 0.000005176</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000015629 0.000003351 0.000001674</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000006511 0.000006061 0.000001742</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000013660 0.000000810 -0.000001994</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000003010 0.000005206 -0.000002562</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000002932 0.000002544 -0.000015153</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000003081 0.000002658 0.000015223</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000000637 -0.000004617 -0.000024830</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000001486 -0.000005034 0.000024416</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000001844 0.000001352 -0.000010798</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000001797 0.000001319 0.000010824</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000001873 -0.000004230 -0.000009128</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000002024 -0.000004351 0.000009110</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="6.27091378"
                        y3="1.4393852"
                        z3="-0.42129427"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.00050902"
                        y3="-3.76632744"
                        z3="-0.00043855"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.41042958"
                        y3="-0.18812025"
                        z3="-0.6879142"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.41041085"
                        y3="-0.1882544"
                        z3="0.68790622"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.17253844"
                        y3="-1.61454784"
                        z3="-1.23668157"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.17244376"
                        y3="-1.61477649"
                        z3="1.23638868"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.00020418"
                        y3="-2.51311497"
                        z3="-0.0002621"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.87718646"
                        y3="0.1693"
                        z3="-0.44761075"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.87718581"
                        y3="0.16916886"
                        z3="0.4477171"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.25592385"
                        y3="1.5376675"
                        z3="-0.43148341"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.25592186"
                        y3="1.53753852"
                        z3="0.43173541"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.88139246"
                        y3="-0.80204067"
                        z3="-0.19762358"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.88141104"
                        y3="-0.80214572"
                        z3="0.19769025"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.58442301"
                        y3="1.93612375"
                        z3="-0.16976251"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.58443485"
                        y3="1.93602681"
                        z3="0.17012964"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.21772697"
                        y3="-0.42566373"
                        z3="0.06885004"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.21775693"
                        y3="-0.42573436"
                        z3="-0.06867864"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.54911704"
                        y3="0.94144368"
                        z3="0.08168129"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.54914362"
                        y3="0.94137569"
                        z3="-0.0813618"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.02582521"
                        y3="0.57273645"
                        z3="-1.35894052"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.02583611"
                        y3="0.57248833"
                        z3="1.35906682"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.77632673"
                        y3="-1.65455907"
                        z3="-1.80683075"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.96153626"
                        y3="-1.99714444"
                        z3="-1.90507425"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.77666393"
                        y3="-1.65488665"
                        z3="1.80613791"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.96118617"
                        y3="-1.99741491"
                        z3="1.90504806"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.50355321"
                        y3="2.30927246"
                        z3="-0.63703881"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.50353741"
                        y3="2.30912213"
                        z3="0.63732031"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.64173119"
                        y3="-1.87083549"
                        z3="-0.21986876"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.64177114"
                        y3="-1.87094654"
                        z3="0.21983279"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.86429094"
                        y3="2.99349481"
                        z3="-0.16749067"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.86429731"
                        y3="2.9933996"
                        z3="0.16797288"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.98382814"
                        y3="-1.18314768"
                        z3="0.25833832"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.98387221"
                        y3="-1.18319622"
                        z3="-0.25819802"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">291.0872999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H14Cl2O/c18-13-5-1-11(2-6-13)16-9-15(20)10-17(16)12-3-7-14(19)8-4-12/h1-8,16-17H,9-10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,13,12,14,15,17,16,18,6,7,9,10,19,20,8,4,5,1,2,3/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,20.1/rA:34ClClO1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s3s6s7;s4;s5;s9;s10;s9;s10;s11;s12;s13;s14;s1s15s17;s2s16s18;s4;s5;s6;s6;s7;s7;s11;s12;s13;s14;s15;s16;s17;s18;/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-KIMIK2079</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000254057</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">96</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C17H14Cl2O)]</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="-6.27087"
                        y3="1.43941"
                        z3="0.42174"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="6.27091"
                        y3="1.43939"
                        z3="-0.42129"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.00051"
                        y3="-3.76633"
                        z3="-0.00044"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.41043"
                        y3="-0.18812"
                        z3="-0.68791"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.41041"
                        y3="-0.18825"
                        z3="0.68791"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.17254"
                        y3="-1.61455"
                        z3="-1.23668"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.17244"
                        y3="-1.61478"
                        z3="1.23639"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.0002"
                        y3="-2.51311"
                        z3="-0.00026"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.87719"
                        y3="0.1693"
                        z3="-0.44761"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.87719"
                        y3="0.16917"
                        z3="0.44772"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.25592"
                        y3="1.53767"
                        z3="-0.43148"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.25592"
                        y3="1.53754"
                        z3="0.43174"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.88139"
                        y3="-0.80204"
                        z3="-0.19762"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.88141"
                        y3="-0.80215"
                        z3="0.19769"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.58442"
                        y3="1.93612"
                        z3="-0.16976"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.58444"
                        y3="1.93603"
                        z3="0.17013"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.21773"
                        y3="-0.42566"
                        z3="0.06885"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.21776"
                        y3="-0.42573"
                        z3="-0.06868"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.54912"
                        y3="0.94144"
                        z3="0.08168"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.54914"
                        y3="0.94138"
                        z3="-0.08136"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.02583"
                        y3="0.57274"
                        z3="-1.35894"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.02584"
                        y3="0.57249"
                        z3="1.35907"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.77633"
                        y3="-1.65456"
                        z3="-1.80683"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.96154"
                        y3="-1.99714"
                        z3="-1.90507"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.77666"
                        y3="-1.65489"
                        z3="1.80614"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.96119"
                        y3="-1.99742"
                        z3="1.90505"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.50355"
                        y3="2.30927"
                        z3="-0.63704"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.50354"
                        y3="2.30912"
                        z3="0.63732"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.64173"
                        y3="-1.87084"
                        z3="-0.21987"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.64177"
                        y3="-1.87095"
                        z3="0.21983"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.86429"
                        y3="2.9935"
                        z3="-0.16749"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.8643"
                        y3="2.9934"
                        z3="0.16797"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.98383"
                        y3="-1.18315"
                        z3="0.25834"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.98387"
                        y3="-1.1832"
                        z3="-0.2582"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
               </bondArray>
               <formula concise="C17H14Cl2O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">291.0872999999998</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/C17H14Cl2O/c18-13-5-1-11(2-6-13)16-9-15(20)10-17(16)12-3-7-14(19)8-4-12/h1-8,16-17H,9-10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,13,12,14,15,17,16,18,6,7,9,10,19,20,8,4,5,1,2,3/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,20.1/rA:34ClClO1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s3s6s7;s4;s5;s9;s10;s9;s10;s11;s12;s13;s14;s1s15s17;s2s16s18;s4;s5;s6;s6;s7;s7;s11;s12;s13;s14;s15;s16;s17;s18;/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-16266.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=000254057-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000254057</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">35 35 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">34.9688527 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000170 0.000032 0.007675 0.002940</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">-9.262367e-07</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">1608.7429102959</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">244</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">560</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">244</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">79</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">79</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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="-6.270873"
                                 y3="1.439414"
                                 z3="0.421737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="6.270914"
                                 y3="1.439385"
                                 z3="-0.421294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.000509"
                                 y3="-3.766327"
                                 z3="-0.000439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.41043"
                                 y3="-0.18812"
                                 z3="-0.687914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.410411"
                                 y3="-0.188254"
                                 z3="0.687906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.172538"
                                 y3="-1.614548"
                                 z3="-1.236682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.172444"
                                 y3="-1.614776"
                                 z3="1.236389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.000204"
                                 y3="-2.513115"
                                 z3="-0.000262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.877186"
                                 y3="0.1693"
                                 z3="-0.447611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.877186"
                                 y3="0.169169"
                                 z3="0.447717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.255924"
                                 y3="1.537667"
                                 z3="-0.431483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.255922"
                                 y3="1.537539"
                                 z3="0.431735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.881392"
                                 y3="-0.802041"
                                 z3="-0.197624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.881411"
                                 y3="-0.802146"
                                 z3="0.19769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.584423"
                                 y3="1.936124"
                                 z3="-0.169763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.584435"
                                 y3="1.936027"
                                 z3="0.17013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.217727"
                                 y3="-0.425664"
                                 z3="0.06885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.217757"
                                 y3="-0.425734"
                                 z3="-0.068679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.549117"
                                 y3="0.941444"
                                 z3="0.081681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.549144"
                                 y3="0.941376"
                                 z3="-0.081362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.025825"
                                 y3="0.572736"
                                 z3="-1.358941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.025836"
                                 y3="0.572488"
                                 z3="1.359067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.776327"
                                 y3="-1.654559"
                                 z3="-1.806831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.961536"
                                 y3="-1.997144"
                                 z3="-1.905074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.776664"
                                 y3="-1.654887"
                                 z3="1.806138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.961186"
                                 y3="-1.997415"
                                 z3="1.905048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.503553"
                                 y3="2.309272"
                                 z3="-0.637039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.503537"
                                 y3="2.309122"
                                 z3="0.63732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.641731"
                                 y3="-1.870835"
                                 z3="-0.219869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.641771"
                                 y3="-1.870947"
                                 z3="0.219833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.864291"
                                 y3="2.993495"
                                 z3="-0.167491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.864297"
                                 y3="2.9934"
                                 z3="0.167973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.983828"
                                 y3="-1.183148"
                                 z3="0.258338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.983872"
                                 y3="-1.183196"
                                 z3="-0.258198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                        </bondArray>
                        <formula concise="C17H14Cl2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">291.0872999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H14Cl2O/c18-13-5-1-11(2-6-13)16-9-15(20)10-17(16)12-3-7-14(19)8-4-12/h1-8,16-17H,9-10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,13,12,14,15,17,16,18,6,7,9,10,19,20,8,4,5,1,2,3/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,20.1/rA:34ClClO1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s3s6s7;s4;s5;s9;s10;s9;s10;s11;s12;s13;s14;s1s15s17;s2s16s18;s4;s5;s6;s6;s7;s7;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 12.570088 0.000000 8.161385 8.160547 0.000000 6.182636 6.881876 3.666750 0.000000 6.881839 6.182639 3.666667 1.602080 0.000000 7.019026 7.177008 2.487648 1.546750 2.465397 0.000000 7.176912 7.019056 2.487665 2.465366 1.546747 2.497017 0.000000 7.424754 7.424374 1.253212 2.459083 2.459029 1.538180 1.538176 0.000000 4.655474 8.246535 4.383476 1.528682 2.578826 2.590477 3.196837 3.304552 0.000000 8.246518 4.655478 4.383023 2.578856 1.528683 3.196907 2.590484 3.304299 3.859653 0.000000 4.105783 8.527410 5.780107 2.539674 3.367666 3.863328 4.314703 4.656705 1.419905 4.441664 0.000000 8.527365 4.105783 5.779676 3.367632 2.539665 4.314706 3.863346 4.656467 4.441611 1.419906 4.593680 0.000000 4.110512 9.425430 4.138989 2.592863 3.463649 3.012922 3.470280 3.357130 1.419305 4.899365 2.433133 5.679940 0.000000 9.425449 4.110515 4.138263 3.463746 2.592878 3.470450 3.012933 3.356777 4.899425 1.419308 5.680035 2.433134 5.776346 0.000000 2.795283 9.871053 6.737830 3.854235 4.605136 5.038506 5.357257 5.716118 2.472554 5.773438 1.411444 5.884751 2.827114 7.031369 0.000000 9.871020 2.795283 6.737244 4.605126 3.854230 5.357289 5.038531 5.715821 5.773407 2.472558 5.884762 1.411445 7.031300 2.827118 7.176911 0.000000 2.796150 10.664438 5.381296 3.889040 4.675388 4.413775 4.695821 4.706715 2.469584 6.135579 2.820226 6.774510 1.413669 7.110281 2.456838 8.152397 0.000000 10.664457 2.796151 5.380465 4.675471 3.889049 4.695977 4.413794 4.706335 6.135632 2.469584 6.774593 2.820222 7.110285 1.413669 8.152460 2.456836 8.436605 0.000000 1.824296 10.843155 6.547438 4.358546 5.122562 5.236948 5.491880 5.712881 2.831178 6.482882 2.424367 6.840060 2.428798 7.633237 1.408278 8.194613 1.406758 8.874112 0.000000 10.843151 1.824297 6.546686 5.122601 4.358549 5.491975 5.236973 5.712525 6.482897 2.831181 6.840110 2.424365 7.633209 2.428801 8.194648 1.408276 8.874085 1.406758 9.099722 0.000000 6.600784 6.374276 4.546827 1.104309 2.217340 2.199661 3.397417 3.371816 2.148193 2.618094 2.645307 3.018393 3.419149 3.530973 4.038176 4.106133 4.587278 4.498223 4.810554 4.714713 0.000000 6.374216 6.600777 4.546896 2.217334 1.104308 3.397434 2.199656 3.371854 2.618042 2.148189 3.018432 2.645314 3.530838 3.419137 4.106138 4.038176 4.498102 4.587264 4.714649 4.810546 2.718499 0.000000 8.012628 6.456213 2.885223 2.193356 2.916789 1.107707 3.102812 2.145502 3.495007 3.101751 4.612639 4.170116 4.085981 3.029206 5.881253 4.968516 5.474389 4.046557 6.218204 4.893901 2.392635 3.952988 0.000000 6.738920 8.143689 2.771854 2.248947 3.446428 1.102563 3.361682 2.195331 2.766965 4.276316 4.042499 5.320404 2.833638 4.540691 5.036014 6.359415 4.119309 5.715484 5.045120 6.506029 2.806675 4.258305 1.774030 0.000000 6.455819 8.012760 2.885463 2.916475 2.193309 3.102475 1.107713 2.145498 3.101321 3.495055 4.169839 4.612716 3.028579 4.086048 4.968204 5.881358 4.045995 5.474486 4.893474 6.218317 3.952723 2.392658 3.932598 3.731543 0.000000 8.143383 6.739189 2.771792 3.446495 2.248967 3.361902 1.102557 2.195368 4.276215 2.767121 5.320336 4.042634 4.540435 2.833902 6.359256 5.036203 5.715170 4.119591 6.505767 5.045370 4.258427 2.806548 3.732261 4.267773 1.774044 0.000000 4.960343 7.825956 6.291293 2.726623 3.414143 4.186590 4.660134 5.091384 2.180588 4.145616 1.097128 3.983905 3.431005 5.441103 2.165088 5.165119 3.917256 6.366842 3.415109 6.230173 2.423984 3.030595 4.719981 4.521826 4.712965 5.575365 0.000000 7.825875 4.960342 6.291018 3.414049 2.726604 4.660075 4.186606 5.091217 4.145504 2.180587 3.983846 1.097127 5.440962 3.431006 5.165060 2.165087 6.366716 3.917252 6.230080 3.415107 3.030466 2.424005 4.713117 5.575328 4.720044 4.521896 3.265973 0.000000 4.953794 9.509646 3.259213 2.833602 3.601487 2.682630 3.178968 2.727741 2.190558 5.002789 3.436788 6.002383 1.095561 5.641059 3.922259 7.308176 2.157694 7.011687 3.411446 7.722461 3.792674 3.912259 3.774698 2.383050 2.762212 4.184771 4.352330 5.948955 0.000000 9.509704 4.953789 3.258412 3.601644 2.833640 3.179231 2.682645 2.727398 5.002905 2.190569 6.002523 3.436795 5.641113 1.095561 7.308288 3.922262 7.011730 2.157687 7.722532 3.411444 3.912453 3.792671 2.762982 4.185090 3.774751 2.383340 5.949132 4.352338 5.301767 0.000000 2.924721 10.256805 7.788439 4.724687 5.397065 6.000522 6.285083 6.729416 3.464553 6.428052 2.185400 6.319485 3.920853 7.748854 1.093785 7.530986 3.445493 8.776126 2.177610 8.660514 4.734198 4.788047 6.769577 6.029234 5.919131 7.244986 2.502343 5.470801 5.015885 8.132752 0.000000 10.256751 2.924723 7.787884 5.397027 4.724678 6.285084 6.000548 6.729133 6.427994 3.464556 6.319463 2.185400 7.748765 3.920857 7.530958 1.093785 8.776043 3.445492 8.660456 2.177610 4.788000 4.734201 5.919369 7.245117 6.769688 6.029404 5.470822 2.502341 8.132626 5.015888 7.735865 0.000000 2.925921 11.576217 5.619911 4.775086 5.502014 5.056649 5.265931 5.164907 3.461026 6.995580 3.914096 7.736032 2.184807 7.874695 3.445499 9.118781 1.093891 9.238495 2.175792 9.772745 5.549355 5.373597 6.137307 4.639157 4.507599 6.222369 5.011089 7.377363 2.487371 7.656651 4.345002 9.784735 0.000000 11.576255 2.925920 5.618978 5.502120 4.775099 5.266124 5.056668 5.164510 6.995659 3.461027 7.736134 3.914092 7.874727 2.184806 9.118863 3.445496 9.238519 1.093891 9.772793 2.175791 5.373748 5.549337 4.508202 6.222748 6.137406 4.639460 7.377502 5.011085 7.656640 2.487358 9.784833 4.345000 9.981075 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C17H14Cl2O</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="-6.27929"
                                 y3="-1.308239"
                                 z3="-0.269833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="6.279211"
                                 y3="-1.308372"
                                 z3="0.269769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.000555"
                                 y3="3.897421"
                                 z3="0.00008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.393707"
                                 y3="0.319293"
                                 z3="0.697657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.393636"
                                 y3="0.319269"
                                 z3="-0.697604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.142594"
                                 y3="1.745772"
                                 z3="1.240367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.142504"
                                 y3="1.74574"
                                 z3="-1.240321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.000225"
                                 y3="2.644209"
                                 z3="0.00004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.865849"
                                 y3="-0.038123"
                                 z3="0.492918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.865782"
                                 y3="-0.038158"
                                 z3="-0.492906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.24489"
                                 y3="-1.406484"
                                 z3="0.486091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.24477"
                                 y3="-1.406534"
                                 z3="-0.485943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.875788"
                                 y3="0.933212"
                                 z3="0.26718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.875775"
                                 y3="0.933162"
                                 z3="-0.267328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.579335"
                                 y3="-1.804942"
                                 z3="0.256604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.579212"
                                 y3="-1.805022"
                                 z3="-0.256489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.218181"
                                 y3="0.556835"
                                 z3="0.033127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.218163"
                                 y3="0.556751"
                                 z3="-0.033303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.549808"
                                 y3="-0.810268"
                                 z3="0.028451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.549736"
                                 y3="-0.810364"
                                 z3="-0.028493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.058629"
                                 y3="-0.441503"
                                 z3="1.35802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.058722"
                                 y3="-0.441533"
                                 z3="-1.357945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.819778"
                                 y3="1.785823"
                                 z3="1.787407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.915197"
                                 y3="2.128453"
                                 z3="1.927597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.820099"
                                 y3="1.785811"
                                 z3="-1.786964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.914858"
                                 y3="2.128294"
                                 z3="-1.927891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.487783"
                                 y3="-2.178083"
                                 z3="0.673479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.487622"
                                 y3="-2.178123"
                                 z3="-0.6732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.635641"
                                 y3="2.002004"
                                 z3="0.283514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.635688"
                                 y3="2.001966"
                                 z3="-0.283782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.859194"
                                 y3="-2.862307"
                                 z3="0.261207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.859026"
                                 y3="-2.8624"
                                 z3="-0.260988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.988625"
                                 y3="1.314314"
                                 z3="-0.137865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.988648"
                                 y3="1.314218"
                                 z3="0.137563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                        </bondArray>
                        <formula concise="C17H14Cl2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">291.0872999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H14Cl2O/c18-13-5-1-11(2-6-13)16-9-15(20)10-17(16)12-3-7-14(19)8-4-12/h1-8,16-17H,9-10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,13,12,14,15,17,16,18,6,7,9,10,19,20,8,4,5,1,2,3/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,20.1/rA:34ClClO1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s3s6s7;s4;s5;s9;s10;s9;s10;s11;s12;s13;s14;s1s15s17;s2s16s18;s4;s5;s6;s6;s7;s7;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6068035 0.1102198 0.0963873</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= 12246 NPrTT= 61186 LenC2= 10388 LenP2D= 33326.</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= 244 RedAO= T EigKep= 7.41D-04 NBF= 244</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244</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= 223 223 223 223 223 MxSgAt= 34 MxSgA2= 34.</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">-1650.06972710407</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1650.09611539230</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.026388288232</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1650.31739299709</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.221277604784</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1650.25452314940</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.062869847688</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1650.39878726294</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.144264113540</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1650.40356375175</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004776488808</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1650.40460845137</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001044699623</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1650.40467525125</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000066799882</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1650.40468064271</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005391461</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1650.40467857393</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002068788</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1650.40468143683</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002862907</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1650.40467932916</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002107674</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1650.40468230970</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002980541</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1650.40468241694</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000107236</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1650.40468242052</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003582</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1650.40468242060</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000079</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1650.40468242062</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000021</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">-1650.40468242</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.644082296836e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.100788839884e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.197558950332e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      200554 IEndB=      200554 NGot=   402653184 MDV=   402529051</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402529051 LenY=   402469074</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    34.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     35 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=1111111111111111111111111111111111</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= 402652596 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 760000000 NMat= 105 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 105 NMatS0= 105 NMatT0= 0 NMatD0= 105 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 0 Test12= 1.30D-14 1.00D-09 XBig12= 4.91D+02 1.23D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 102 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 1 Test12= 1.30D-14 1.00D-09 XBig12= 8.51D+01 1.98D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 2 Test12= 1.30D-14 1.00D-09 XBig12= 6.00D-01 1.27D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 3 Test12= 1.30D-14 1.00D-09 XBig12= 8.38D-04 3.03D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">83 vectors produced by pass 4 Test12= 1.30D-14 1.00D-09 XBig12= 1.01D-07 2.46D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">13 vectors produced by pass 5 Test12= 1.30D-14 1.00D-09 XBig12= 1.13D-11 2.35D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.30D-14 1.00D-09 XBig12= 2.08D-15 4.11D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.13D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 506 with 105 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 200.46 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">299.708 0.003 197.537 18.213 -0.003 104.133</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">481.895 0.010 413.311 49.883 -0.011 171.543</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">PT3861.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-14T17:35:07.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="79">-100.70952 -100.70952 -18.77060 -10.00343 -9.97729 -9.97729 -9.93694 -9.93693 -9.93653 -9.93648 -9.93265 -9.93264 -9.93198 -9.93197 -9.92925 -9.92924 -9.92906 -9.92906 -9.91960 -9.91959 -9.18853 -9.18853 -7.01429 -7.01429 -7.00058 -7.00058 -7.00022 -7.00022 -0.96689 -0.82365 -0.81981 -0.79955 -0.77372 -0.76022 -0.70374 -0.70301 -0.70134 -0.68702 -0.66499 -0.63026 -0.57858 -0.57420 -0.57272 -0.54344 -0.52743 -0.49658 -0.48301 -0.47296 -0.44964 -0.44431 -0.43153 -0.42735 -0.42493 -0.41219 -0.40307 -0.39928 -0.39532 -0.38610 -0.37460 -0.36931 -0.36174 -0.36157 -0.35120 -0.34866 -0.33821 -0.33750 -0.32494 -0.32271 -0.31041 -0.30821 -0.29579 -0.28806 -0.27539 -0.27528 -0.25121 -0.25069 -0.23190 -0.22275 -0.21155</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="165">-0.08365 -0.06311 -0.06249 -0.06237 -0.05190 -0.02241 -0.02092 0.05744 0.06469 0.07382 0.07927 0.08179 0.08750 0.08755 0.11020 0.11171 0.12037 0.12449 0.13543 0.14059 0.14172 0.14187 0.14949 0.15367 0.15935 0.16766 0.17720 0.19057 0.19207 0.19787 0.20535 0.21254 0.21338 0.22318 0.23458 0.24453 0.26443 0.27224 0.27752 0.28267 0.28607 0.29555 0.30074 0.30950 0.30970 0.32400 0.32781 0.32873 0.33159 0.34776 0.34872 0.35215 0.35553 0.36182 0.36313 0.37415 0.38133 0.38647 0.39335 0.39461 0.39988 0.40007 0.40952 0.41295 0.41588 0.42078 0.42485 0.42972 0.43763 0.44124 0.45605 0.46151 0.47383 0.48686 0.49568 0.49898 0.50939 0.51788 0.53262 0.53618 0.57039 0.58053 0.59153 0.59581 0.60009 0.61198 0.61715 0.62553 0.64711 0.67610 0.67970 0.68413 0.68702 0.68799 0.70604 0.70893 0.73358 0.74383 0.77102 0.77306 0.80137 0.80187 0.82571 0.87048 0.87439 0.88657 0.89169 0.89223 0.93017 0.95015 0.97484 0.97994 0.98553 0.98959 0.99265 1.02145 1.03132 1.03338 1.07632 1.08921 1.09914 1.12014 1.12518 1.15032 1.16916 1.19072 1.23218 1.24498 1.29928 1.30354 1.34652 1.34660 1.44555 1.44875 1.46631 1.50325 1.70360 5.86871 5.86882 5.89960 5.90034 5.90366 5.90428 8.79911 8.80002 22.26134 22.32916 22.43586 22.49329 22.52677 22.55133 22.55321 22.58603 22.61123 22.62750 22.63562 22.67525 22.68033 22.68548 22.71579 22.76925 22.77025 41.53670 217.70043 217.70172</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="34">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="34">Cl Cl O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="34">-0.053601 -0.053603 -0.173481 -0.274600 -0.274643 -0.596594 -0.596617 0.114468 0.517242 0.517277 -0.424930 -0.424934 -0.384413 -0.384418 -0.216501 -0.216507 -0.231123 -0.231113 -0.112598 -0.112596 0.262589 0.262591 0.268974 0.272995 0.268960 0.273013 0.238455 0.238455 0.249792 0.249804 0.256127 0.256126 0.257703 0.257704</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="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">Cl Cl O C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="20">-0.053601 -0.053603 -0.173481 -0.012011 -0.012051 -0.054625 -0.054644 0.114468 0.517242 0.517277 -0.186475 -0.186479 -0.134621 -0.134614 0.039626 0.039619 0.026580 0.026590 -0.112598 -0.112596</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">-3.50089343e-04 -8.16239175e-01 2.24617442e-06</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.99708036e+02 2.87502465e-03 1.97536584e+02 1.82133313e+01 -3.45587725e-03 1.04132553e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">0.0012 0.0023 0.0028 5.8051 8.4725 16.3981 30.3803 37.8226 47.1679</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="96">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="96">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="96">30.3774 37.3338 47.1426 51.3326 63.8162 70.9469 147.2939 158.4415 173.6259 203.6619 266.1199 270.8914 310.2549 316.6227 345.0068 365.1903 406.2500 410.2028 410.3739 430.9988 454.5981 473.4568 504.6738 534.0267 612.0185 613.4231 624.7302 628.3635 667.6804 718.2697 718.8912 735.2099 756.9269 768.4892 796.0323 809.9277 832.1136 832.9893 838.6588 889.9411 897.1229 952.6725 956.0610 964.5976 969.2837 970.0706 998.6885 999.8211 1000.7675 1047.0019 1076.0793 1077.2907 1094.2182 1115.1517 1121.5508 1139.0917 1154.9882 1169.9534 1192.5027 1193.4613 1210.3158 1218.4764 1243.5471 1268.8837 1277.1125 1298.3094 1302.3606 1324.4963 1328.6534 1378.3406 1382.3308 1400.9145 1402.9757 1443.0099 1443.7238 1480.1971 1480.3705 1584.4843 1584.5442 1600.2342 1600.9835 1658.0081 3002.8700 3003.8954 3030.8626 3034.8302 3080.7736 3081.4738 3122.0008 3122.7233 3138.8621 3139.0269 3168.8629 3168.9066 3171.8311 3171.8726</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="96">6.9657 8.2391 4.3485 6.2730 6.7398 8.1122 8.7614 6.4387 6.3843 5.1198 4.5991 4.8076 4.4303 4.9829 6.4872 4.5652 5.8424 2.9907 2.9344 5.1609 3.0080 2.4831 3.2298 2.8434 5.0349 5.2473 7.0691 4.8116 4.0573 3.9028 4.5348 2.9949 4.2744 4.4356 2.9842 1.7182 1.3076 1.2546 1.5287 2.0480 2.7402 1.3544 1.4073 2.1550 1.4027 1.3632 2.6482 4.2623 2.8763 3.3376 2.7629 2.7075 1.2393 1.4012 1.2651 4.0823 1.3000 1.5626 1.1335 1.1285 1.9603 1.7957 1.4514 1.5037 1.5521 1.3337 1.3021 1.8378 2.0950 5.1682 4.6075 2.4705 2.1594 1.0770 1.0970 2.3806 2.4131 7.1304 7.1924 6.1106 6.1682 12.0909 1.0653 1.0660 1.0850 1.0867 1.0967 1.0959 1.0898 1.0899 1.0891 1.0891 1.0949 1.0949 1.0960 1.0960</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="96">0.0038 0.0068 0.0057 0.0097 0.0162 0.0241 0.1120 0.0952 0.1134 0.1251 0.1919 0.2079 0.2513 0.2943 0.4550 0.3587 0.5681 0.2965 0.2912 0.5648 0.3663 0.3279 0.4847 0.4778 1.1111 1.1633 1.6256 1.1193 1.0657 1.1863 1.3808 0.9538 1.4429 1.5434 1.1141 0.6641 0.5335 0.5129 0.6335 0.9557 1.2994 0.7242 0.7579 1.1814 0.7765 0.7558 1.5562 2.5104 1.6973 2.1556 1.8850 1.8513 0.8743 1.0266 0.9376 3.1209 1.0218 1.2602 0.9497 0.9470 1.6919 1.5708 1.3224 1.4265 1.4915 1.3245 1.3013 1.8995 2.1790 5.7850 5.1872 2.8567 2.5042 1.3213 1.3472 3.0731 3.1158 10.5472 10.6397 9.2194 9.3150 19.5832 5.6596 5.6674 5.8721 5.8969 6.1326 6.1310 6.2586 6.2619 6.3219 6.3225 6.4777 6.4779 6.4964 6.4966</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="96">0.2729 0.9302 0.0992 2.1925 2.6764 0.0398 0.0081 0.2898 0.8761 0.2046 7.2996 0.1081 0.4860 0.4934 3.5651 0.1941 6.5748 0.6334 0.0038 4.1068 19.3004 3.0418 0.3827 42.7421 38.6574 2.6009 0.5830 0.0567 1.0038 3.0125 0.8661 6.5768 3.9397 15.3468 0.1908 0.4409 21.1328 0.0978 96.0632 1.6220 0.0686 1.6881 0.6429 28.8700 3.2565 0.0088 78.0746 6.4532 16.4884 0.2865 78.4002 6.2619 6.4084 5.1079 10.6417 83.8337 0.0038 7.2900 0.7356 0.0041 0.1864 2.0826 1.6911 5.9438 1.7389 0.7230 2.2299 7.1101 0.0444 0.4048 0.0007 0.5328 9.0056 50.7158 12.8810 11.8969 180.6427 2.7644 0.1119 0.3263 8.6454 199.9667 4.0309 9.4190 24.1924 9.2769 21.3987 1.4556 20.9104 6.0843 7.8974 10.1611 0.5262 10.8035 0.5405 0.0217</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="34">17 17 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                        <array dataType="xsd:double" id="a1.64" size="3">-0.000005549 0.000001901 -0.000009547</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.65" size="3">0.000005570 0.000001781 0.000009561</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.66" size="3">0.000001114 -0.000003723 -0.000013284</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.67" size="3">-0.000001222 -0.000003884 0.000013218</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="6.270914"
                        y3="1.439385"
                        z3="-0.421294"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.000509"
                        y3="-3.766327"
                        z3="-0.000439"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.41043"
                        y3="-0.18812"
                        z3="-0.687914"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.410411"
                        y3="-0.188254"
                        z3="0.687906"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.172538"
                        y3="-1.614548"
                        z3="-1.236682"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.172444"
                        y3="-1.614776"
                        z3="1.236389"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.000204"
                        y3="-2.513115"
                        z3="-0.000262"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.877186"
                        y3="0.1693"
                        z3="-0.447611"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.877186"
                        y3="0.169169"
                        z3="0.447717"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.255924"
                        y3="1.537667"
                        z3="-0.431483"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.255922"
                        y3="1.537539"
                        z3="0.431735"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.881392"
                        y3="-0.802041"
                        z3="-0.197624"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.881411"
                        y3="-0.802146"
                        z3="0.19769"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.584423"
                        y3="1.936124"
                        z3="-0.169763"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.584435"
                        y3="1.936027"
                        z3="0.17013"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.217727"
                        y3="-0.425664"
                        z3="0.06885"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.217757"
                        y3="-0.425734"
                        z3="-0.068679"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.549117"
                        y3="0.941444"
                        z3="0.081681"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.549144"
                        y3="0.941376"
                        z3="-0.081362"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.025825"
                        y3="0.572736"
                        z3="-1.358941"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.025836"
                        y3="0.572488"
                        z3="1.359067"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.776327"
                        y3="-1.654559"
                        z3="-1.806831"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.961536"
                        y3="-1.997144"
                        z3="-1.905074"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.776664"
                        y3="-1.654887"
                        z3="1.806138"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.961186"
                        y3="-1.997415"
                        z3="1.905048"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.503553"
                        y3="2.309272"
                        z3="-0.637039"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.503537"
                        y3="2.309122"
                        z3="0.63732"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.641731"
                        y3="-1.870835"
                        z3="-0.219869"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.641771"
                        y3="-1.870947"
                        z3="0.219833"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.864291"
                        y3="2.993495"
                        z3="-0.167491"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.864297"
                        y3="2.9934"
                        z3="0.167973"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.983828"
                        y3="-1.183148"
                        z3="0.258338"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.983872"
                        y3="-1.183196"
                        z3="-0.258198"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">291.0872999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H14Cl2O/c18-13-5-1-11(2-6-13)16-9-15(20)10-17(16)12-3-7-14(19)8-4-12/h1-8,16-17H,9-10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,13,12,14,15,17,16,18,6,7,9,10,19,20,8,4,5,1,2,3/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,20.1/rA:34ClClO1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s3s6s7;s4;s5;s9;s10;s9;s10;s11;s12;s13;s14;s1s15s17;s2s16s18;s4;s5;s6;s6;s7;s7;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
