<?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-KIMIK2076</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000236224</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="0.37987"
                        y3="-2.34798"
                        z3="0.46391"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-4.35939"
                        y3="0.1746"
                        z3="0.31726"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.01712"
                        y3="0.1374"
                        z3="-1.73737"/>
                  <atom elementType="N"
                        id="a4"
                        x3="2.42072"
                        y3="0.44832"
                        z3="0.48184"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.09758"
                        y3="0.21902"
                        z3="-0.32071"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.5744"
                        y3="0.23003"
                        z3="-0.60295"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.5467"
                        y3="-0.93562"
                        z3="0.13737"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.66271"
                        y3="1.36505"
                        z3="-0.59333"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.88512"
                        y3="0.35414"
                        z3="0.28052"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.95371"
                        y3="0.41854"
                        z3="1.8833"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.92807"
                        y3="-0.97417"
                        z3="0.34163"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.04568"
                        y3="1.35698"
                        z3="-0.39375"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.65549"
                        y3="0.18727"
                        z3="0.07035"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.16872"
                        y3="2.26406"
                        z3="-0.97097"/>
                  <atom elementType="H"
                        id="a15"
                        x3="4.38149"
                        y3="1.24716"
                        z3="0.69307"/>
                  <atom elementType="H"
                        id="a16"
                        x3="4.11719"
                        y3="0.30537"
                        z3="-0.80371"/>
                  <atom elementType="H"
                        id="a17"
                        x3="4.30407"
                        y3="-0.54653"
                        z3="0.75674"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.84411"
                        y3="-0.61587"
                        z3="2.25545"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.98034"
                        y3="0.92901"
                        z3="1.98326"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.66903"
                        y3="0.9461"
                        z3="2.53645"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.4212"
                        y3="-1.88183"
                        z3="0.69405"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.64137"
                        y3="2.24607"
                        z3="-0.6047"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
               </bondArray>
               <formula concise="C9H9Cl2NO"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">209.00839999999994</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/C9H9Cl2NO/c1-12(2)9(13)7-4-3-6(10)5-8(7)11/h3-5H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,12,8,11,13,5,7,6,2,1,4,3/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.1/rA:22ClClO1NC3C3C3C3CCC3C3C3HHHHHHHHH/rB:;;;;s3s4s5;s1s5;s5;s4;s4;s7;s8;s2s11s12;s8;s9;s9;s9;s10;s10;s10;s11;s12;/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-15077.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=000236224.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">000236224</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">35 35 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">34.9688527 34.9688527 15.9949146 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">3 3 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">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="22">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="22">1 2 3 4 4 4 5 5 5 7 8 8 9 9 9 10 10 10 11 11 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="22">7 13 6 6 9 10 6 7 8 11 12 14 15 16 17 18 19 20 13 21 13 22</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="22">1.7204 1.7217 1.2213 1.3931 1.4812 1.4775 1.5036 1.3993 1.402 1.3969 1.3973 1.0931 1.1018 1.1099 1.1016 1.1048 1.1036 1.103 1.397 1.0914 1.3984 1.0908</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="22">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="36">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">6 6 9 6 6 7 3 3 4 1 1 5 5 5 12 4 4 4 15 15 16 4 4 4 18 18 19 7 7 13 8 8 13 2 2 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="36">9 10 10 7 8 8 4 5 5 5 11 11 12 14 14 15 16 17 16 17 17 18 19 20 19 20 20 13 21 21 13 22 22 11 12 12</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="36">119.0016 122.9176 116.1127 121.3128 119.3492 119.2386 120.9963 121.9959 116.8513 119.4425 118.8268 121.7305 120.279 119.6286 120.0907 110.058 110.0175 111.6684 107.8898 109.236 107.8703 111.6997 110.8153 110.3072 108.3652 108.2216 107.2845 117.6173 121.1276 121.2538 118.9362 120.5424 120.5194 118.7724 119.033 122.1945</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="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="44">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">9 9 10 10 6 6 6 10 10 10 6 6 6 9 9 9 7 7 8 8 6 6 8 8 6 6 7 7 1 1 5 5 5 5 14 14 7 7 21 21 8 8 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">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 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="44">6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="44">3 5 3 5 15 16 17 15 16 17 18 19 20 18 19 20 3 4 3 4 1 11 1 11 12 14 12 14 13 21 13 21 13 22 13 22 2 12 2 12 2 11 2 11</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="44">-9.6251 174.8321 -173.0306 11.4266 129.8061 11.051 -108.6961 -65.6796 175.5653 55.8182 79.2411 -41.694 -160.3541 -84.6074 154.4575 35.7974 100.5789 -83.9263 -75.7681 99.7267 3.2598 -176.902 179.6107 -0.5511 177.1899 -2.3256 0.7664 -178.749 179.9107 -0.4978 0.0715 179.663 -0.5042 -179.9835 179.009 -0.4704 -179.7797 0.2011 0.6294 -179.3898 179.9949 0.0142 -0.5256 179.4936</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">112</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">132</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">22</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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= 5460 NPrTT= 26863 LenC2= 4961 LenP2D= 16472.</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= 164 RedAO= T EigKep= 5.98D-04 NBF= 164</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 10 out of a maximum of 112</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="60">0.00148 0.00595 0.00854 0.01049 0.01704 0.01926 0.02074 0.02098 0.02116 0.02121 0.02125 0.02129 0.02134 0.02991 0.04700 0.07251 0.07258 0.07326 0.07502 0.15116 0.15896 0.15929 0.16000 0.16003 0.16024 0.16034 0.16074 0.16480 0.16960 0.22146 0.23926 0.24453 0.24858 0.24950 0.25048 0.25410 0.26787 0.27715 0.31070 0.32656 0.33121 0.33268 0.33331 0.33391 0.33476 0.33520 0.34411 0.34455 0.34710 0.34793 0.34809 0.35782 0.41870 0.42612 0.45813 0.45972 0.46266 0.48008 0.50802 0.88816</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.14721281D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00182769 0.00000335 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000341 0.00000145 0.00000145</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="102">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="102">3.45258 3.43713 2.40609 2.61978 2.78385 2.77845 2.86800 2.67071 2.68393 2.66335 2.66382 2.06829 2.09103 2.07929 2.09130 2.09105 2.07880 2.09167 2.65973 2.06446 2.66298 2.06562 2.07415 2.18319 2.02584 2.17395 2.05575 2.04619 2.14220 2.07661 2.06384 2.09946 2.04174 2.14175 2.12566 2.06619 2.09125 1.92930 1.89241 1.92512 1.90713 1.89812 1.91167 1.93910 1.93353 1.91223 1.89333 1.89394 1.89060 2.05611 2.11018 2.11686 2.06797 2.10989 2.10526 2.07189 2.08319 2.12807 -0.10146 3.07569 3.04015 -0.06588 2.09403 0.00387 -2.08934 -1.04758 -3.13774 1.05224 1.95016 -0.15566 -2.24052 -1.19141 2.98595 0.90109 1.94669 -1.22910 -1.06153 2.04587 0.08255 -3.03499 3.09143 -0.02611 3.05647 -0.07148 0.03837 -3.08958 -3.11962 0.01347 -0.00133 3.13176 -0.02286 3.13104 3.10490 -0.02439 -3.13368 0.01827 0.01645 -3.11479 -3.13767 -0.00650 -0.00835 3.12282</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="102">-0.00007 0.00007 0.00006 -0.00003 0.00005 0.00000 -0.00004 0.00006 -0.00009 -0.00006 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00006 0.00001 -0.00002 -0.00001 0.00004 -0.00010 0.00006 -0.00012 0.00011 0.00001 0.00005 0.00001 -0.00006 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00002 0.00000 -0.00003 -0.00001 -0.00003 -0.00002 0.00003 0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00002 -0.00004 0.00000 0.00004 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00003 0.00000 -0.00001 -0.00002 0.00001 0.00003 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="102">-0.00011 -0.00002 0.00006 0.00004 -0.00004 -0.00006 0.00008 0.00005 0.00003 0.00003 -0.00002 0.00001 0.00003 0.00000 0.00000 0.00003 -0.00004 0.00004 0.00000 0.00004 0.00008 0.00002 -0.00010 0.00015 -0.00003 0.00002 -0.00005 0.00002 -0.00009 0.00015 -0.00007 0.00009 0.00007 -0.00017 0.00006 -0.00007 0.00001 0.00010 0.00001 -0.00009 -0.00005 -0.00006 0.00008 -0.00009 0.00005 0.00002 0.00002 -0.00006 0.00006 0.00022 -0.00013 -0.00009 0.00001 0.00001 -0.00002 0.00005 0.00009 -0.00015 0.00017 0.00059 -0.00121 -0.00078 -0.00129 -0.00130 -0.00136 -0.00003 -0.00004 -0.00010 0.00333 0.00332 0.00321 0.00198 0.00198 0.00186 0.00171 0.00130 0.00184 0.00142 -0.00005 -0.00001 -0.00018 -0.00014 0.00007 0.00006 0.00019 0.00018 0.00004 0.00004 0.00001 0.00000 -0.00009 -0.00004 -0.00008 -0.00003 0.00001 0.00009 0.00001 0.00010 0.00004 -0.00005 -0.00002 -0.00010</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="102">-0.00020 0.00021 0.00007 -0.00002 0.00015 0.00000 -0.00012 0.00019 -0.00022 -0.00012 -0.00004 0.00002 0.00006 -0.00004 -0.00003 -0.00003 -0.00003 0.00002 -0.00015 0.00002 -0.00006 -0.00004 0.00017 -0.00033 0.00016 -0.00036 0.00037 0.00005 0.00021 -0.00006 -0.00013 0.00008 -0.00001 -0.00006 0.00002 0.00006 -0.00009 0.00005 0.00009 0.00009 0.00004 -0.00028 0.00001 -0.00035 -0.00007 0.00025 0.00000 -0.00013 0.00030 -0.00007 0.00001 0.00006 -0.00011 0.00000 0.00011 -0.00015 -0.00002 0.00018 0.00116 0.00046 -0.00041 -0.00110 -0.00309 -0.00322 -0.00335 -0.00166 -0.00179 -0.00192 0.00240 0.00268 0.00218 0.00087 0.00115 0.00066 -0.00109 -0.00042 -0.00169 -0.00101 -0.00012 -0.00054 0.00050 0.00008 0.00002 0.00027 -0.00050 -0.00025 -0.00012 -0.00020 0.00029 0.00020 0.00054 0.00016 0.00028 -0.00009 0.00002 -0.00026 0.00011 -0.00017 -0.00042 -0.00014 -0.00005 0.00023</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="102">-0.00031 0.00019 0.00013 0.00002 0.00011 -0.00006 -0.00004 0.00023 -0.00019 -0.00008 -0.00005 0.00003 0.00009 -0.00004 -0.00003 -0.00001 -0.00006 0.00006 -0.00015 0.00006 0.00002 -0.00002 0.00006 -0.00019 0.00013 -0.00034 0.00032 0.00007 0.00011 0.00009 -0.00019 0.00017 0.00006 -0.00023 0.00009 -0.00001 -0.00008 0.00015 0.00010 0.00000 -0.00001 -0.00034 0.00010 -0.00044 -0.00002 0.00027 0.00002 -0.00019 0.00036 0.00016 -0.00012 -0.00004 -0.00010 0.00001 0.00010 -0.00010 0.00007 0.00003 0.00132 0.00106 -0.00162 -0.00189 -0.00438 -0.00452 -0.00470 -0.00169 -0.00183 -0.00202 0.00572 0.00600 0.00539 0.00285 0.00313 0.00252 0.00063 0.00088 0.00015 0.00041 -0.00017 -0.00055 0.00032 -0.00006 0.00009 0.00033 -0.00032 -0.00008 -0.00007 -0.00017 0.00030 0.00020 0.00044 0.00012 0.00020 -0.00012 0.00003 -0.00017 0.00012 -0.00007 -0.00039 -0.00019 -0.00007 0.00013</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="102">3.45227 3.43733 2.40622 2.61980 2.78395 2.77839 2.86796 2.67094 2.68374 2.66327 2.66377 2.06832 2.09112 2.07925 2.09127 2.09104 2.07873 2.09173 2.65958 2.06452 2.66300 2.06561 2.07421 2.18301 2.02596 2.17361 2.05607 2.04626 2.14231 2.07669 2.06365 2.09963 2.04180 2.14152 2.12575 2.06618 2.09117 1.92945 1.89251 1.92512 1.90712 1.89778 1.91177 1.93866 1.93350 1.91250 1.89336 1.89375 1.89096 2.05627 2.11006 2.11683 2.06787 2.10990 2.10535 2.07179 2.08326 2.12809 -0.10014 3.07675 3.03853 -0.06776 2.08965 -0.00065 -2.09404 -1.04928 -3.13957 1.05022 1.95588 -0.14966 -2.23513 -1.18856 2.98908 0.90361 1.94732 -1.22822 -1.06137 2.04628 0.08238 -3.03554 3.09175 -0.02617 3.05656 -0.07115 0.03805 -3.08966 -3.11969 0.01331 -0.00103 3.13197 -0.02242 3.13116 3.10510 -0.02451 -3.13365 0.01810 0.01657 -3.11486 -3.13806 -0.00669 -0.00842 3.12295</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">0.000122 0.000032 0.008457 0.001828</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.728875e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="22">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="22">1 2 3 4 4 4 5 5 5 7 8 8 9 9 9 10 10 10 11 11 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="22">7 13 6 6 9 10 6 7 8 11 12 14 15 16 17 18 19 20 13 21 13 22</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="22">1.827 1.8189 1.2732 1.3863 1.4731 1.4703 1.5177 1.4133 1.4203 1.4094 1.4096 1.0945 1.1065 1.1003 1.1067 1.1065 1.1001 1.1069 1.4075 1.0925 1.4092 1.0931</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="22">-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="36">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">6 6 9 6 6 7 3 3 4 1 1 5 5 5 12 4 4 4 15 15 16 4 4 4 18 18 19 7 7 13 8 8 13 2 2 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="36">9 10 10 7 8 8 4 5 5 5 11 11 12 14 14 15 16 17 16 17 17 18 19 20 19 20 20 13 21 21 13 22 22 11 12 12</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="36">118.8402 125.0878 116.072 124.558 117.786 117.2382 122.7389 118.9808 118.2496 120.2902 116.983 122.7133 121.7914 118.384 119.8199 110.5407 108.427 110.3011 109.2705 108.7545 109.5305 111.102 110.7829 109.5626 108.4799 108.5148 108.3234 117.8064 120.9044 121.2874 118.4859 120.8879 120.6224 118.7104 119.3577 121.9293</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="43">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">9 9 10 10 6 6 6 10 10 10 6 6 6 9 9 9 7 7 8 8 6 6 8 8 6 6 7 7 1 1 5 5 5 5 14 14 7 7 21 21 8 8 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">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 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="43">6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="43">3 5 3 5 15 16 17 15 16 17 18 19 20 18 19 20 3 4 3 4 1 11 1 11 12 14 12 14 13 21 13 21 13 22 13 22 2 12 2 12 2 11 2</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="43">-5.8134 176.2243 174.1878 -3.7746 119.9788 0.2218 -119.7101 -60.0222 -179.7793 60.2889 111.736 -8.9187 -128.3726 -68.2629 171.0824 51.6285 111.537 -70.4222 -60.8209 117.2198 4.7297 -173.8922 177.1258 -1.4961 175.1228 -4.0957 2.1983 -177.0202 -178.7409 0.772 -0.0762 179.4367 -1.3098 179.3953 177.8977 -1.3972 -179.5465 1.0466 0.9426 -178.4643 -179.7755 -0.3724 -0.4787</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="0.379865"
                                 y3="-2.347976"
                                 z3="0.463912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-4.359392"
                                 y3="0.174596"
                                 z3="0.317259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.017116"
                                 y3="0.137397"
                                 z3="-1.737369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.420718"
                                 y3="0.448319"
                                 z3="0.481836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.097577"
                                 y3="0.219021"
                                 z3="-0.32071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.574402"
                                 y3="0.230032"
                                 z3="-0.602951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.546698"
                                 y3="-0.935622"
                                 z3="0.137371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.66271"
                                 y3="1.365048"
                                 z3="-0.593326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.885116"
                                 y3="0.354142"
                                 z3="0.280517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.953707"
                                 y3="0.418541"
                                 z3="1.8833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.928074"
                                 y3="-0.974169"
                                 z3="0.341627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.04568"
                                 y3="1.356982"
                                 z3="-0.393751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.655494"
                                 y3="0.187267"
                                 z3="0.070348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.168719"
                                 y3="2.264057"
                                 z3="-0.970968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="4.381491"
                                 y3="1.247157"
                                 z3="0.693068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="4.117189"
                                 y3="0.305372"
                                 z3="-0.803711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="4.304067"
                                 y3="-0.546534"
                                 z3="0.756736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.844112"
                                 y3="-0.615869"
                                 z3="2.255449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.980344"
                                 y3="0.929005"
                                 z3="1.98326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.669028"
                                 y3="0.946096"
                                 z3="2.536452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.421196"
                                 y3="-1.881826"
                                 z3="0.694049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.641369"
                                 y3="2.246065"
                                 z3="-0.604698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                        </bondArray>
                        <formula concise="C9H9Cl2NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">209.00839999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H9Cl2NO/c1-12(2)9(13)7-4-3-6(10)5-8(7)11/h3-5H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,12,8,11,13,5,7,6,2,1,4,3/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.1/rA:22ClClO1NC3C3C3C3CCC3C3C3HHHHHHHHH/rB:;;;;s3s4s5;s1s5;s5;s4;s4;s7;s8;s2s11s12;s8;s9;s9;s9;s10;s10;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.2161591 0.3497226 0.3122811</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="108">-0.06463 -0.06084 -0.02163 -0.00724 0.03624 0.06987 0.07816 0.08903 0.09646 0.11198 0.12688 0.13227 0.13960 0.14519 0.15307 0.16188 0.17124 0.18071 0.18776 0.20312 0.22076 0.22361 0.24731 0.26362 0.26720 0.27960 0.28433 0.29231 0.30201 0.31989 0.32260 0.33625 0.34429 0.35398 0.36550 0.37470 0.37914 0.39122 0.39724 0.40897 0.41396 0.42475 0.44219 0.46547 0.48379 0.50711 0.51603 0.53079 0.53796 0.55584 0.60301 0.61465 0.62443 0.63844 0.65426 0.66928 0.68104 0.70635 0.71308 0.73620 0.75148 0.76819 0.79921 0.83184 0.84859 0.87269 0.89677 0.91363 0.93698 0.94637 0.95409 0.98064 1.02363 1.03840 1.05366 1.07994 1.10366 1.11979 1.12205 1.16920 1.18342 1.22020 1.25541 1.29363 1.41059 1.43898 1.68471 5.85878 5.88189 5.88898 5.89390 5.89640 5.93284 8.81416 8.91350 22.26073 22.48861 22.52575 22.55705 22.55807 22.57143 22.65211 22.67391 22.77993 31.47708 41.55684 217.72257 217.84358</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="164">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
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                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="164">0.74382 1.22404 0.97456 1.00939 1.08984 0.92497 1.79773 1.78955 1.80165 0.22710 0.22780 0.22727 0.86633 0.76207 0.91074 0.82138 0.65136 0.93221 0.74381 1.22404 0.97436 1.00993 1.08841 0.92423 1.78335 1.80359 1.80203 0.22823 0.22685 0.22750 0.68409 0.93868 0.91306 0.52192 0.95068 0.95052 1.13244 0.85924 0.97113 0.84230 1.27631 1.03584 1.09734 0.40309 0.37065 0.23642 1.15925 0.83110 0.82737 0.66827 0.94277 1.17466 0.94533 0.07575 0.44231 0.04956 1.17428 0.81385 0.75505 0.36583 0.91402 0.90222 0.81670 -0.06967 -0.24578 0.15427 1.17443 0.81395 0.78642 0.24707 0.90533 0.76489 0.86131 0.10276 0.18393 0.05172 1.17434 0.81381 0.74660 0.67903 0.91673 0.84125 0.84856 0.05162 0.00331 0.23645 1.17437 0.81400 0.75520 0.54204 0.92089 0.92349 0.77751 0.05000 0.17148 0.21987 1.17424 0.81441 0.73200 0.69791 0.76036 0.94694 0.98165 0.07649 0.20247 0.23527 1.17425 0.81441 0.73224 0.70527 0.94706 0.95899 0.78450 0.19701 0.22173 0.08634 1.17432 0.81401 0.74895 0.50581 0.90420 0.92509 0.81102 0.01124 0.11787 0.20706 1.17434 0.81408 0.75231 0.50422 0.92558 0.91366 0.79438 0.04888 0.09384 0.20062 1.17438 0.81398 0.75593 0.60804 0.79968 0.95331 0.84525 -0.06197 0.02434 0.22071 0.51341 0.22337 0.51264 0.25908 0.50034 0.22023 0.51238 0.25714 0.51061 0.24702 0.51031 0.23832 0.51200 0.25593 0.50870 0.21055 0.51244 0.22548</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.7185 1.3917 3.5102</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.8437</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-86.7819 -85.3199 -94.3261</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.9885 8.7459 -1.6198</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.0274 3.4894 -5.5168 0.9885 8.7459 -1.6198</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">112.2649 36.2630 -14.4138 11.5983 11.0840 6.3371 16.0413 10.9081 -13.9006 5.9736</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3244.7416 -735.2855 -470.4622 34.2517 32.5617 6.2777 41.4949 26.2406 66.8018 -648.2782 -644.4531 -198.1329 14.2150 3.0223 10.4920</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="0.367632"
                                 y3="-2.372317"
                                 z3="0.662621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-4.53151"
                                 y3="0.159315"
                                 z3="0.186306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.971083"
                                 y3="0.461133"
                                 z3="-1.752991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.462685"
                                 y3="0.324847"
                                 z3="0.525612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.095092"
                                 y3="0.277945"
                                 z3="-0.25494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.583053"
                                 y3="0.34724"
                                 z3="-0.545672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.575337"
                                 y3="-0.869844"
                                 z3="0.225122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.706077"
                                 y3="1.387521"
                                 z3="-0.634606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.91079"
                                 y3="0.306475"
                                 z3="0.25576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.069213"
                                 y3="0.317599"
                                 z3="1.942258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.976557"
                                 y3="-0.931338"
                                 z3="0.36358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.108954"
                                 y3="1.372026"
                                 z3="-0.497633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.722296"
                                 y3="0.207382"
                                 z3="0.005583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.209997"
                                 y3="2.267722"
                                 z3="-1.055401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="4.400116"
                                 y3="1.193056"
                                 z3="0.701776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="4.061668"
                                 y3="0.318258"
                                 z3="-0.834097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="4.369421"
                                 y3="-0.605619"
                                 z3="0.682911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.317143"
                                 y3="-0.649384"
                                 z3="2.419645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.988175"
                                 y3="0.491637"
                                 z3="2.048001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.60554"
                                 y3="1.122795"
                                 z3="2.479995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.465015"
                                 y3="-1.837485"
                                 z3="0.729347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.710471"
                                 y3="2.238138"
                                 z3="-0.785477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                        </bondArray>
                        <formula concise="C9H9Cl2NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">209.00839999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H9Cl2NO/c1-12(2)9(13)7-4-3-6(10)5-8(7)11/h3-5H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,12,8,11,13,5,7,6,2,1,4,3/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.1/rA:22ClClO1NC3C3C3C3CCC3C3C3HHHHHHHHH/rB:;;;;s3s4s5;s1s5;s5;s4;s4;s7;s8;s2s11s12;s8;s9;s9;s9;s10;s10;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="253">0.000000 5.535127 0.000000 4.053971 6.792325 0.000000 3.417998 7.004377 2.335011 0.000000 2.817816 4.649109 2.407708 2.493383 0.000000 3.214531 6.161086 1.273248 1.386327 1.517680 0.000000 1.827025 4.088029 3.488364 3.278286 1.413278 2.595007 0.000000 4.119713 4.100771 3.045680 3.537857 1.420273 2.515990 2.419074 0.000000 4.460429 8.443868 2.796688 1.473148 3.849829 2.462177 4.637887 4.824611 0.000000 3.430524 6.832127 3.699337 1.470293 2.954049 2.535158 3.369306 3.935377 2.497159 0.000000 2.767864 2.783655 4.690705 4.616397 2.477229 3.890028 1.409386 2.826234 6.017031 4.518885 0.000000 4.636785 2.794140 4.364900 4.800365 2.472596 3.831894 2.810754 1.409633 6.159572 4.951966 2.462661 0.000000 4.078505 1.818853 5.018444 5.212318 2.830287 4.342749 2.412063 2.422336 6.638542 5.169276 1.407469 1.409188 0.000000 4.981487 4.966154 2.916763 3.663004 2.166339 2.676397 3.408450 1.094494 4.748318 4.240724 3.920232 2.172421 3.417943 0.000000 5.382782 9.006012 3.530126 2.130365 4.503994 3.194898 5.407206 5.281755 1.106524 2.781785 6.729738 6.621072 7.223917 5.049328 0.000000 4.808873 8.655010 2.288083 2.098951 4.008837 2.495508 4.902585 4.890247 1.100314 3.417312 6.281407 6.268988 6.836631 4.700693 1.799645 0.000000 4.374465 8.947531 3.581005 2.127475 4.464318 3.190799 4.972928 5.609735 1.106668 2.780151 6.362350 6.875616 7.170229 5.678810 1.799036 1.802657 0.000000 3.139462 7.248852 4.331732 2.134871 3.598730 3.213293 3.637441 4.755764 2.852328 1.106537 4.768938 5.673355 5.653114 5.193447 3.268706 3.816613 2.688867 0.000000 3.241386 5.834661 3.926141 2.125952 2.479274 2.664933 2.760632 3.296889 3.433380 1.100052 3.694829 4.104576 4.244981 3.771101 3.734388 4.216979 3.807922 1.790588 0.000000 4.530660 7.558226 4.331108 2.115831 3.807360 3.286582 4.378703 4.553858 2.705046 1.106864 5.449246 5.581652 5.945294 4.662310 2.527351 3.708206 3.054210 1.796506 1.789091 0.000000 2.883468 2.924466 5.578944 5.385110 3.463815 4.773421 2.182076 3.918532 6.743273 5.164761 1.092465 3.454449 2.184378 5.012300 7.504329 7.049055 6.944721 5.209388 4.369001 6.126870 0.000000 5.729573 2.929513 5.100076 5.669319 3.463381 4.697590 3.903800 2.182638 6.975428 5.828755 3.450295 1.093081 2.179423 2.515175 7.339248 7.039188 7.769683 6.624764 4.975826 6.337765 4.354955 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1714693 0.3364359 0.2941500</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= 158 158 158 158 158 MxSgAt= 22 MxSgA2= 22.</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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= 5460 NPrTT= 26863 LenC2= 4935 LenP2D= 16333.</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= 164 RedAO= T EigKep= 6.79D-04 NBF= 164</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164</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= 158 158 158 158 158 MxSgAt= 22 MxSgA2= 22.</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">-1397.36196232038</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1397.14795480803</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.214007512345</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1397.47772640018</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.329771592147</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1397.53594460908</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.058218208899</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1397.62937498537</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.093430376290</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1397.64235207520</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012977089834</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1397.64444504946</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002092974258</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1397.64465621627</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000211166807</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1397.64467649936</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020283094</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1397.64465285799</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000023641369</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1397.64465268294</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000175048</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1397.64465308337</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000400428</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1397.64465324798</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000164605</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1397.64465332178</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000073800</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1397.64465332511</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003336</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1397.64465332543</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000317</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1397.64465332544</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1397.64465332545</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000014</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">-1397.64465333</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.393449686216e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.234640131067e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.475786829614e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=93884445.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      101250 IEndB=      101250 NGot=   402653184 MDV=   311014720</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   311014720 LenY=   310987383</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  13530 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">2.82667022e-01 5.47519288e-01 1.38101299e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="22">17 17 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024142460 -0.040696486 0.008950930</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.046044884 -0.000518055 0.006642099</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018616342 -0.006945198 -0.068622834</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004642131 -0.004930758 0.011210248</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007931676 0.001579069 0.001376016</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006802637 0.011357111 0.054088449</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018081443 0.024714201 -0.005148316</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002212771 0.005915535 -0.003362326</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001443649 0.003637263 -0.008641138</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002151495 0.003466124 -0.000596432</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001583978 -0.004061497 0.000811034</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002056719 0.008684322 -0.002882684</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023962781 0.000354847 -0.003257207</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000715829 0.000498978 -0.000263238</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000841766 0.001437983 0.002476723</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005015619 0.000092153 0.004911533</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000182289 -0.002880090 0.003149315</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000563281 -0.001918475 0.001196234</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000447176 -0.000783020 -0.000738907</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001617958 0.000620817 -0.001709223</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000604145 -0.000803580 0.000425885</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001727311 0.001178757 -0.000016160</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.068622834</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.014993828</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">-1397.65967110531</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1397.65973089612</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000059790811</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1397.65972882326</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002072861</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1397.65973136146</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002538205</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1397.65980574495</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000074383489</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1397.65980562532</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000119635</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1397.65980568132</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000056008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1397.65980602158</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000340258</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1397.65980608397</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000062385</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1397.65980608524</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001272</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1397.65980608534</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000104</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1397.65980608534</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1397.65980608535</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000009</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">-1397.65980609</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">1.392740221754e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.196139104998e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.456962482882e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=93884445.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      101250 IEndB=      101250 NGot=   402653184 MDV=   311014720</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   311014720 LenY=   310987383</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  13530 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <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="164">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="164">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="164">-100.720272 -100.717682 -18.738208 -14.046140 -10.010462 -9.991884 -9.988746 -9.949564 -9.944288 -9.940732 -9.939713 -9.938212 -9.929519 -9.199241 -9.196671 -7.025075 -7.022548 -7.011349 -7.010794 -7.008678 -7.008251 -0.952370 -0.863390 -0.839265 -0.804321 -0.767689 -0.708519 -0.694118 -0.666553 -0.643653 -0.580878 -0.568563 -0.517415 -0.488151 -0.460619 -0.446792 -0.432315 -0.427992 -0.420857 -0.408089 -0.382280 -0.375871 -0.368686 -0.361438 -0.352968 -0.350771 -0.340491 -0.329379 -0.320778 -0.293498 -0.286925 -0.281173 -0.249057 -0.240078 -0.212480 -0.206961 -0.074587 -0.068770 -0.048350 -0.025881 -0.007801 0.062862 0.073830 0.086814 0.092394 0.107713 0.120199 0.126962 0.136934 0.142416 0.153304 0.164971 0.169541 0.173315 0.185676 0.198882 0.210435 0.225704 0.244048 0.255597 0.260892 0.272198 0.276439 0.279954 0.298222 0.316810 0.323109 0.327793 0.339413 0.345075 0.363987 0.373844 0.377401 0.386404 0.390027 0.403820 0.415452 0.429858 0.440503 0.461358 0.481340 0.487997 0.499923 0.506749 0.519994 0.539976 0.587164 0.604191 0.613622 0.634532 0.652705 0.666679 0.679037 0.695657 0.714258 0.730887 0.748073 0.783161 0.799791 0.819595 0.832245 0.875552 0.879575 0.917677 0.922822 0.930296 0.947885 0.972268 1.010404 1.026109 1.054568 1.073652 1.085834 1.121652 1.123375 1.155397 1.176940 1.199481 1.270970 1.285796 1.401042 1.410978 1.685301 5.860127 5.879019 5.889027 5.895478 5.899766 5.931756 8.763421 8.853787 22.241509 22.478276 22.514783 22.542006 22.548214 22.570747 22.637614 22.659470 22.755542 31.468677 41.553350 217.658376 217.766095</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="164">137.016846 137.016881 29.117685 22.047135 15.956818 15.955621 15.956620 15.953528 15.953829 15.957659 15.954669 15.954782 15.957308 21.398205 21.398119 20.479088 20.478948 20.497424 20.497759 20.497621 20.497748 2.405569 2.116818 1.844814 2.562336 2.406564 1.943179 2.008196 1.532262 1.733483 1.554560 1.863295 1.471422 1.390721 1.373328 1.743223 1.366729 1.274446 1.481652 1.524877 1.455542 1.376329 1.040629 1.618201 1.569151 1.379221 1.964316 1.650454 1.793542 1.819872 2.393787 2.417028 1.655090 1.791216 1.970989 2.332973 1.695518 1.515096 2.708751 2.153588 2.748729 1.759983 1.401308 1.259685 1.435171 1.408680 1.354529 1.177685 1.320364 1.368964 1.123654 1.106998 1.238347 1.122499 1.109051 1.503466 1.280232 1.306359 1.721586 1.777849 1.622520 1.353869 1.658957 1.665140 1.045003 1.569344 1.869165 2.045708 1.998354 1.539592 2.204947 1.914046 2.013673 2.031954 1.597441 2.360334 1.764468 2.399334 1.954909 2.309111 2.070841 2.282130 2.731974 2.689010 1.800105 2.923658 3.128533 2.451439 2.399290 2.776549 2.660384 2.707522 3.008571 2.725869 2.877201 2.616245 2.917482 2.660186 2.841155 2.741842 2.674527 2.749595 2.921637 2.995658 2.997805 2.849101 3.026812 3.074569 2.922663 2.747896 2.762600 2.799119 3.130721 3.123351 2.640407 2.888367 2.757759 3.232971 2.722037 2.969922 3.651970 3.337440 5.171158 16.518404 16.516764 16.533702 16.572136 16.565370 16.510190 34.837549 34.900212 57.407590 57.407198 57.390631 57.397196 57.406044 57.396229 57.395491 57.396807 57.384887 80.073303 105.844686 561.881333 562.000547</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.392740221754D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1464.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-12-16T11:17:22.000+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="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">Cl Cl O N C C C C C C C C C H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="22">0.018193 0.004712 -0.224773 -0.116369 0.419238 0.108203 -0.311701 -0.348859 -0.621737 -0.621797 -0.219570 -0.221922 -0.133665 0.263214 0.228285 0.279428 0.230479 0.242369 0.251374 0.232072 0.280746 0.262079</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="51">-9.99188 -9.98875 -9.94956 -9.94429 -9.94073 -9.93971 -9.93821 -9.92952 -9.19924 -9.19667 -7.02508 -7.02255 -7.01135 -7.01079 -7.00868 -7.00825 -0.95237 -0.86339 -0.83927 -0.80432 -0.76769 -0.70852 -0.69412 -0.66655 -0.64365 -0.58088 -0.56856 -0.51741 -0.48815 -0.46062 -0.44679 -0.43232 -0.42799 -0.42086 -0.40809 -0.38228 -0.37587 -0.36869 -0.36144 -0.35297 -0.35077 -0.34049 -0.32938 -0.32078 -0.29350 -0.28693 -0.28117 -0.24906 -0.24008 -0.21248 -0.20696</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="108">-0.07459 -0.06877 -0.04835 -0.02588 -0.00780 0.06286 0.07383 0.08681 0.09239 0.10771 0.12020 0.12696 0.13693 0.14242 0.15330 0.16497 0.16954 0.17331 0.18568 0.19888 0.21044 0.22570 0.24405 0.25560 0.26089 0.27220 0.27644 0.27995 0.29822 0.31681 0.32311 0.32779 0.33941 0.34508 0.36399 0.37384 0.37740 0.38640 0.39003 0.40382 0.41545 0.42986 0.44050 0.46136 0.48134 0.48800 0.49992 0.50675 0.51999 0.53998 0.58716 0.60419 0.61362 0.63453 0.65270 0.66668 0.67904 0.69566 0.71426 0.73089 0.74807 0.78316 0.79979 0.81959 0.83224 0.87555 0.87958 0.91768 0.92282 0.93030 0.94789 0.97227 1.01040 1.02611 1.05457 1.07365 1.08583 1.12165 1.12338 1.15540 1.17694 1.19948 1.27097 1.28580 1.40104 1.41098 1.68530 5.86013 5.87902 5.88903 5.89548 5.89977 5.93176 8.76342 8.85379 22.24151 22.47828 22.51478 22.54201 22.54821 22.57075 22.63761 22.65947 22.75554 31.46868 41.55335 217.65838 217.76610</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="164">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="164">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="164">-100.72027 -100.71768 -18.73821 -14.04614 -10.01046 -9.99188 -9.98875 -9.94956 -9.94429 -9.94073 -9.93971 -9.93821 -9.92952 -9.19924 -9.19667 -7.02508 -7.02255 -7.01135 -7.01079 -7.00868 -7.00825 -0.95237 -0.86339 -0.83927 -0.80432 -0.76769 -0.70852 -0.69412 -0.66655 -0.64365 -0.58088 -0.56856 -0.51741 -0.48815 -0.46062 -0.44679 -0.43232 -0.42799 -0.42086 -0.40809 -0.38228 -0.37587 -0.36869 -0.36144 -0.35297 -0.35077 -0.34049 -0.32938 -0.32078 -0.29350 -0.28693 -0.28117 -0.24906 -0.24008 -0.21248 -0.20696 -0.07459 -0.06877 -0.04835 -0.02588 -0.00780 0.06286 0.07383 0.08681 0.09239 0.10771 0.12020 0.12696 0.13693 0.14242 0.15330 0.16497 0.16954 0.17331 0.18568 0.19888 0.21044 0.22570 0.24405 0.25560 0.26089 0.27220 0.27644 0.27995 0.29822 0.31681 0.32311 0.32779 0.33941 0.34508 0.36399 0.37384 0.37740 0.38640 0.39003 0.40382 0.41545 0.42986 0.44050 0.46136 0.48134 0.48800 0.49992 0.50675 0.51999 0.53998 0.58716 0.60419 0.61362 0.63453 0.65270 0.66668 0.67904 0.69566 0.71426 0.73089 0.74807 0.78316 0.79979 0.81959 0.83224 0.87555 0.87958 0.91768 0.92282 0.93030 0.94789 0.97227 1.01040 1.02611 1.05457 1.07365 1.08583 1.12165 1.12338 1.15540 1.17694 1.19948 1.27097 1.28580 1.40104 1.41098 1.68530 5.86013 5.87902 5.88903 5.89548 5.89977 5.93176 8.76342 8.85379 22.24151 22.47828 22.51478 22.54201 22.54821 22.57075 22.63761 22.65947 22.75554 31.46868 41.55335 217.65838 217.76610</array>
                        <matrix cols="164"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="164">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="164">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   N  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  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="164">0.74384 1.22401 0.97483 1.00989 1.09072 0.92931 1.79787 1.78822 1.80126 0.22749 0.22843 0.22767 0.86303 0.73853 0.90141 0.85840 0.68399 0.94564 0.74384 1.22401 0.97468 1.01027 1.09011 0.92731 1.78171 1.80333 1.80238 0.22888 0.22721 0.22774 0.65636 0.93133 0.91431 0.55607 0.96705 0.97100 1.13254 0.85917 0.97377 0.86856 1.28021 1.03876 1.05057 0.42862 0.38885 0.24553 1.15921 0.83114 0.82522 0.66422 0.95330 1.16954 0.94997 0.07401 0.43688 0.04581 1.17433 0.81390 0.75423 0.40999 0.90860 0.88829 0.81182 -0.06298 -0.23582 0.16612 1.17450 0.81401 0.78532 0.26445 0.88748 0.76041 0.84896 0.10129 0.19635 0.03003 1.17449 0.81382 0.74291 0.72214 0.89433 0.80393 0.83378 0.04103 -0.00334 0.23052 1.17441 0.81401 0.75690 0.55300 0.91501 0.91256 0.77609 0.04969 0.18021 0.20891 1.17424 0.81438 0.73306 0.69760 0.76024 0.94601 0.98585 0.07194 0.20201 0.22077 1.17425 0.81441 0.73348 0.70464 0.95767 0.95662 0.77594 0.20049 0.21531 0.07880 1.17435 0.81405 0.75160 0.51311 0.89671 0.92291 0.80854 -0.00467 0.12813 0.20733 1.17437 0.81411 0.75366 0.51697 0.92059 0.90676 0.79303 0.04689 0.09071 0.20262 1.17451 0.81399 0.75237 0.64591 0.75676 0.93648 0.83844 -0.04511 0.00578 0.21278 0.51130 0.22263 0.51037 0.26601 0.50302 0.21475 0.50998 0.26051 0.50928 0.24920 0.51105 0.23499 0.51084 0.25965 0.50665 0.20820 0.51020 0.22625</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="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">Cl Cl O N C C C C C C C C C H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="22">-0.034540 -0.037596 -0.266601 -0.109300 0.371526 0.137200 -0.253610 -0.340795 -0.606099 -0.611624 -0.212058 -0.219705 -0.091901 0.266078 0.223614 0.282227 0.229514 0.241513 0.253951 0.229507 0.285147 0.263551</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">4.62975376e-01 5.25038950e-01 1.41284265e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.1768 1.3345 3.5911</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.0077</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-86.9086 -86.2152 -94.5682</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.0817 9.3664 -0.6860</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.3221 3.0155 -5.3375 0.0817 9.3664 -0.6860</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">130.9884 34.1292 -17.4046 14.5078 7.6779 6.1954 19.3816 7.2363 -15.3422 9.4959</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3446.7622 -745.1866 -500.4305 29.4793 -2.7490 7.8363 80.6481 -11.9146 110.2673 -677.5488 -678.2675 -204.1720 27.7487 -3.7861 2.9132</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">-1397.6598061</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.999E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.533E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">1.7264051,2.2419326,-3.9683377,0.0607451,6.9637082,-0.5100546</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C9H9Cl2N1O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.4629754 0.5250389 1.4128426</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="0.36763249"
                        y3="-2.37231706"
                        z3="0.66262138">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000023797 0.000062057 0.000002132</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000071673 -0.000017281 0.000024065</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000002375 -0.000019936 -0.000071400</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000000657 -0.000087776 -0.000003399</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000018956 0.000226207 -0.000110634</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000026314 0.000003106 0.000114314</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000007366 -0.000150193 0.000034849</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000023908 -0.000106394 0.000085398</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000004280 -0.000000567 -0.000058737</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000080322 0.000065241 0.000005320</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000009986 0.000048410 0.000005976</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000047930 0.000002209 -0.000017419</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000178754 -0.000023739 -0.000007814</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000014164 0.000010056 -0.000004681</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000019545 0.000012361 -0.000000998</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000001320 -0.000015952 0.000001625</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000019105 0.000036203 0.000012966</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000026236 0.000011328 -0.000014105</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000001912 -0.000023929 -0.000021630</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000015710 -0.000009004 0.000006519</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000004298 -0.000009749 0.000014094</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000008474 -0.000012658 0.000003560</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-4.53150973"
                        y3="0.15931482"
                        z3="0.18630587"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.97108333"
                        y3="0.4611333"
                        z3="-1.75299103"/>
                  <atom elementType="N"
                        id="a4"
                        x3="2.4626854"
                        y3="0.32484685"
                        z3="0.52561152"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.09509222"
                        y3="0.27794549"
                        z3="-0.25494034"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.58305295"
                        y3="0.34724014"
                        z3="-0.54567168"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.57533658"
                        y3="-0.869844"
                        z3="0.22512157"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.70607668"
                        y3="1.38752107"
                        z3="-0.63460571"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.91079034"
                        y3="0.30647496"
                        z3="0.25576041"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.06921314"
                        y3="0.31759851"
                        z3="1.94225794"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.97655674"
                        y3="-0.93133756"
                        z3="0.36357978"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.1089539"
                        y3="1.37202608"
                        z3="-0.49763327"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.72229578"
                        y3="0.20738187"
                        z3="0.00558324"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.20999722"
                        y3="2.26772151"
                        z3="-1.05540124"/>
                  <atom elementType="H"
                        id="a15"
                        x3="4.40011556"
                        y3="1.19305619"
                        z3="0.70177558"/>
                  <atom elementType="H"
                        id="a16"
                        x3="4.06166818"
                        y3="0.3182577"
                        z3="-0.83409672"/>
                  <atom elementType="H"
                        id="a17"
                        x3="4.3694207"
                        y3="-0.60561912"
                        z3="0.68291069"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.31714349"
                        y3="-0.64938426"
                        z3="2.41964538"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.98817465"
                        y3="0.49163685"
                        z3="2.04800131"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.6055398"
                        y3="1.1227946"
                        z3="2.47999465"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.46501455"
                        y3="-1.83748458"
                        z3="0.72934734"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.71047105"
                        y3="2.23813764"
                        z3="-0.78547667"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">209.00839999999994</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H9Cl2NO/c1-12(2)9(13)7-4-3-6(10)5-8(7)11/h3-5H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,12,8,11,13,5,7,6,2,1,4,3/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.1/rA:22ClClO1NC3C3C3C3CCC3C3C3HHHHHHHHH/rB:;;;;s3s4s5;s1s5;s5;s4;s4;s7;s8;s2s11s12;s8;s9;s9;s9;s10;s10;s10;s11;s12;/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-KIMIK2076</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000236224</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">60</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C9H9Cl2NO)]</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="0.36763"
                        y3="-2.37232"
                        z3="0.66262"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-4.53151"
                        y3="0.15932"
                        z3="0.18631"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.97108"
                        y3="0.46113"
                        z3="-1.75299"/>
                  <atom elementType="N"
                        id="a4"
                        x3="2.46269"
                        y3="0.32485"
                        z3="0.52561"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.09509"
                        y3="0.27795"
                        z3="-0.25494"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.58305"
                        y3="0.34724"
                        z3="-0.54567"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.57534"
                        y3="-0.86984"
                        z3="0.22512"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.70608"
                        y3="1.38752"
                        z3="-0.63461"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.91079"
                        y3="0.30648"
                        z3="0.25576"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.06921"
                        y3="0.3176"
                        z3="1.94226"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.97656"
                        y3="-0.93134"
                        z3="0.36358"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.10895"
                        y3="1.37203"
                        z3="-0.49763"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.7223"
                        y3="0.20738"
                        z3="0.00558"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.2100"
                        y3="2.26772"
                        z3="-1.0554"/>
                  <atom elementType="H"
                        id="a15"
                        x3="4.40012"
                        y3="1.19306"
                        z3="0.70178"/>
                  <atom elementType="H"
                        id="a16"
                        x3="4.06167"
                        y3="0.31826"
                        z3="-0.8341"/>
                  <atom elementType="H"
                        id="a17"
                        x3="4.36942"
                        y3="-0.60562"
                        z3="0.68291"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.31714"
                        y3="-0.64938"
                        z3="2.41965"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.98818"
                        y3="0.49164"
                        z3="2.0480"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.60554"
                        y3="1.12279"
                        z3="2.4800"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.46502"
                        y3="-1.83749"
                        z3="0.72935"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.71047"
                        y3="2.23814"
                        z3="-0.78548"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
               </bondArray>
               <formula concise="C9H9Cl2NO"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">209.00839999999994</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/C9H9Cl2NO/c1-12(2)9(13)7-4-3-6(10)5-8(7)11/h3-5H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,12,8,11,13,5,7,6,2,1,4,3/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.1/rA:22ClClO1NC3C3C3C3CCC3C3C3HHHHHHHHH/rB:;;;;s3s4s5;s1s5;s5;s4;s4;s7;s8;s2s11s12;s8;s9;s9;s9;s10;s10;s10;s11;s12;/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-15667.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=000236224-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">000236224</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">35 35 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">34.9688527 34.9688527 15.9949146 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">3 3 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">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">0.000288 0.000077 0.053848 0.015162</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">-4.591364e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">948.7765894221</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">164</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">372</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">164</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">56</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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="0.367632"
                                 y3="-2.372317"
                                 z3="0.662621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-4.53151"
                                 y3="0.159315"
                                 z3="0.186306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.971083"
                                 y3="0.461133"
                                 z3="-1.752991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.462685"
                                 y3="0.324847"
                                 z3="0.525612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.095092"
                                 y3="0.277945"
                                 z3="-0.25494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.583053"
                                 y3="0.34724"
                                 z3="-0.545672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.575337"
                                 y3="-0.869844"
                                 z3="0.225122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.706077"
                                 y3="1.387521"
                                 z3="-0.634606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.91079"
                                 y3="0.306475"
                                 z3="0.25576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.069213"
                                 y3="0.317599"
                                 z3="1.942258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.976557"
                                 y3="-0.931338"
                                 z3="0.36358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.108954"
                                 y3="1.372026"
                                 z3="-0.497633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.722296"
                                 y3="0.207382"
                                 z3="0.005583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.209997"
                                 y3="2.267722"
                                 z3="-1.055401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="4.400116"
                                 y3="1.193056"
                                 z3="0.701776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="4.061668"
                                 y3="0.318258"
                                 z3="-0.834097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="4.369421"
                                 y3="-0.605619"
                                 z3="0.682911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.317143"
                                 y3="-0.649384"
                                 z3="2.419645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.988175"
                                 y3="0.491637"
                                 z3="2.048001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.60554"
                                 y3="1.122795"
                                 z3="2.479995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.465015"
                                 y3="-1.837485"
                                 z3="0.729347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.710471"
                                 y3="2.238138"
                                 z3="-0.785477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                        </bondArray>
                        <formula concise="C9H9Cl2NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">209.00839999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H9Cl2NO/c1-12(2)9(13)7-4-3-6(10)5-8(7)11/h3-5H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,12,8,11,13,5,7,6,2,1,4,3/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.1/rA:22ClClO1NC3C3C3C3CCC3C3C3HHHHHHHHH/rB:;;;;s3s4s5;s1s5;s5;s4;s4;s7;s8;s2s11s12;s8;s9;s9;s9;s10;s10;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="253">0.000000 5.535127 0.000000 4.053970 6.792325 0.000000 3.417998 7.004377 2.335011 0.000000 2.817816 4.649109 2.407708 2.493383 0.000000 3.214531 6.161087 1.273247 1.386327 1.517681 0.000000 1.827025 4.088029 3.488364 3.278286 1.413278 2.595008 0.000000 4.119712 4.100771 3.045680 3.537857 1.420274 2.515991 2.419075 0.000000 4.460429 8.443868 2.796688 1.473148 3.849829 2.462177 4.637888 4.824611 0.000000 3.430524 6.832127 3.699337 1.470292 2.954049 2.535158 3.369306 3.935377 2.497159 0.000000 2.767863 2.783655 4.690705 4.616397 2.477229 3.890029 1.409386 2.826235 6.017031 4.518885 0.000000 4.636785 2.794140 4.364900 4.800364 2.472596 3.831894 2.810754 1.409633 6.159571 4.951966 2.462662 0.000000 4.078505 1.818853 5.018444 5.212318 2.830287 4.342749 2.412063 2.422335 6.638542 5.169276 1.407470 1.409188 0.000000 4.981487 4.966155 2.916763 3.663003 2.166340 2.676397 3.408450 1.094494 4.748317 4.240724 3.920233 2.172421 3.417943 0.000000 5.382782 9.006013 3.530127 2.130366 4.503994 3.194898 5.407207 5.281755 1.106524 2.781785 6.729739 6.621073 7.223918 5.049329 0.000000 4.808873 8.655010 2.288083 2.098952 4.008837 2.495508 4.902586 4.890247 1.100314 3.417312 6.281408 6.268988 6.836631 4.700692 1.799646 0.000000 4.374466 8.947531 3.581006 2.127476 4.464318 3.190800 4.972928 5.609736 1.106669 2.780152 6.362350 6.875617 7.170230 5.678810 1.799036 1.802657 0.000000 3.139462 7.248851 4.331731 2.134870 3.598730 3.213293 3.637441 4.755764 2.852328 1.106537 4.768937 5.673354 5.653113 5.193447 3.268705 3.816613 2.688867 0.000000 3.241386 5.834661 3.926140 2.125951 2.479274 2.664933 2.760632 3.296889 3.433379 1.100052 3.694830 4.104576 4.244981 3.771100 3.734388 4.216979 3.807921 1.790588 0.000000 4.530661 7.558226 4.331109 2.115831 3.807360 3.286583 4.378703 4.553858 2.705047 1.106864 5.449247 5.581652 5.945295 4.662310 2.527351 3.708206 3.054211 1.796506 1.789092 0.000000 2.883468 2.924467 5.578944 5.385110 3.463815 4.773421 2.182076 3.918532 6.743274 5.164762 1.092465 3.454449 2.184378 5.012300 7.504330 7.049055 6.944722 5.209388 4.369002 6.126871 0.000000 5.729573 2.929514 5.100076 5.669319 3.463381 4.697590 3.903801 2.182638 6.975428 5.828755 3.450296 1.093081 2.179423 2.515175 7.339248 7.039188 7.769684 6.624764 4.975826 6.337765 4.354956 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C9H9Cl2NO</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="-0.675805"
                                 y3="2.240208"
                                 z3="-0.52399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="4.291344"
                                 y3="-0.076638"
                                 z3="0.248847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.13423"
                                 y3="-1.414251"
                                 z3="-1.500003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.704927"
                                 y3="-0.31972"
                                 z3="0.482063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.314086"
                                 y3="-0.534533"
                                 z3="-0.192245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.789554"
                                 y3="-0.774415"
                                 z3="-0.454552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.314309"
                                 y3="0.730247"
                                 z3="-0.245222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.523714"
                                 y3="-1.670574"
                                 z3="-0.035147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.143211"
                                 y3="-0.470241"
                                 z3="0.201263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.359482"
                                 y3="0.315131"
                                 z3="1.76245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.708389"
                                 y3="0.894034"
                                 z3="-0.118406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.920517"
                                 y3="-1.548786"
                                 z3="0.110364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.490721"
                                 y3="-0.260754"
                                 z3="0.069728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.061621"
                                 y3="-2.662716"
                                 z3="-0.041552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-4.627508"
                                 y3="-1.091743"
                                 z3="0.978172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-4.257126"
                                 y3="-0.958996"
                                 z3="-0.777938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.635976"
                                 y3="0.520435"
                                 z3="0.179836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.644616"
                                 y3="1.384291"
                                 z3="1.766733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.279018"
                                 y3="0.241631"
                                 z3="1.955608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.89562"
                                 y3="-0.194921"
                                 z3="2.585585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.164139"
                                 y3="1.885393"
                                 z3="-0.172981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.550361"
                                 y3="-2.432684"
                                 z3="0.240166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                        </bondArray>
                        <formula concise="C9H9Cl2NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">209.00839999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H9Cl2NO/c1-12(2)9(13)7-4-3-6(10)5-8(7)11/h3-5H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,12,8,11,13,5,7,6,2,1,4,3/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.1/rA:22ClClO1NC3C3C3C3CCC3C3C3HHHHHHHHH/rB:;;;;s3s4s5;s1s5;s5;s4;s4;s7;s8;s2s11s12;s8;s9;s9;s9;s10;s10;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1714693 0.3364359 0.2941500</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= 5460 NPrTT= 26863 LenC2= 4935 LenP2D= 16333.</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= 164 RedAO= T EigKep= 6.79D-04 NBF= 164</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164</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= 158 158 158 158 158 MxSgAt= 22 MxSgA2= 22.</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">-1397.39042763478</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1396.70840613498</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.682021499805</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1397.34499472499</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.636588590012</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1397.64197446470</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.296979739715</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1397.64507205956</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003097594858</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1397.65832647286</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.013254413296</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1397.65882115197</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000494679114</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1397.65953276753</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000711615560</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1397.65965014701</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000117379482</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1397.65967990794</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000029760928</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1397.65968455448</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004646537</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1397.65977256560</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000088011123</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1397.65977257628</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010677</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1397.65977262403</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000047749</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1397.65977291530</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000291275</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1397.65977295993</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000044626</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1397.65977296239</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002466</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1397.65977296246</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">-1397.65977296250</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000040</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1397.65977296249</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000010</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">-1397.65977296</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.392740421802e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.196139779109e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.456962994923e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=93884713.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      101518 IEndB=      101518 NGot=   402653184 MDV=   311014452</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   311014452 LenY=   310987115</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  13530 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    22.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     23 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=1111111111111111111111</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= 402652796 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=93789913.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 0 Test12= 8.77D-15 1.45D-09 XBig12= 3.14D+02 7.20D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 66 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 1 Test12= 8.77D-15 1.45D-09 XBig12= 6.08D+01 1.77D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 2 Test12= 8.77D-15 1.45D-09 XBig12= 6.01D-01 1.11D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 3 Test12= 8.77D-15 1.45D-09 XBig12= 6.14D-04 3.73D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">52 vectors produced by pass 4 Test12= 8.77D-15 1.45D-09 XBig12= 1.18D-07 3.50D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">9 vectors produced by pass 5 Test12= 8.77D-15 1.45D-09 XBig12= 1.24D-11 3.15D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 8.77D-15 1.45D-09 XBig12= 1.89D-15 4.66D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 328 with 69 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 126.37 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">182.122 -6.219 119.699 1.797 2.227 77.274</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">304.265 -13.189 245.515 12.204 14.906 143.033</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">PT884.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-12-16T11:22:01.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="56">-100.72025 -100.71768 -18.73821 -14.04613 -10.01046 -9.99188 -9.98874 -9.94956 -9.94429 -9.94073 -9.93971 -9.93821 -9.92951 -9.19922 -9.19667 -7.02505 -7.02255 -7.01133 -7.01077 -7.00868 -7.00825 -0.95237 -0.86339 -0.83926 -0.80432 -0.76769 -0.70852 -0.69411 -0.66655 -0.64365 -0.58088 -0.56856 -0.51741 -0.48815 -0.46062 -0.44679 -0.43231 -0.42799 -0.42085 -0.40808 -0.38228 -0.37587 -0.36868 -0.36144 -0.35296 -0.35077 -0.34049 -0.32938 -0.32077 -0.29349 -0.28691 -0.28116 -0.24905 -0.24007 -0.21248 -0.20696</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="108">-0.07458 -0.06877 -0.04834 -0.02588 -0.00780 0.06287 0.07386 0.08682 0.09240 0.10772 0.12021 0.12698 0.13697 0.14242 0.15336 0.16500 0.16955 0.17337 0.18575 0.19892 0.21044 0.22573 0.24405 0.25565 0.26092 0.27220 0.27647 0.27996 0.29824 0.31681 0.32312 0.32780 0.33943 0.34505 0.36401 0.37384 0.37739 0.38640 0.39004 0.40382 0.41548 0.42987 0.44046 0.46137 0.48136 0.48801 0.49992 0.50675 0.51999 0.53997 0.58716 0.60419 0.61364 0.63455 0.65274 0.66670 0.67904 0.69566 0.71428 0.73088 0.74810 0.78318 0.79983 0.81960 0.83227 0.87556 0.87959 0.91769 0.92284 0.93031 0.94789 0.97231 1.01041 1.02613 1.05461 1.07367 1.08586 1.12165 1.12338 1.15543 1.17696 1.19952 1.27098 1.28580 1.40104 1.41098 1.68529 5.86013 5.87911 5.88908 5.89547 5.89979 5.93180 8.76342 8.85381 22.24151 22.47828 22.51478 22.54201 22.54822 22.57075 22.63762 22.65948 22.75555 31.46868 41.55335 217.65838 217.76611</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="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="22">Cl Cl O N C C C C C C C C C H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="22">-0.034462 -0.037642 -0.266553 -0.109343 0.371685 0.137034 -0.253792 -0.340837 -0.605897 -0.611492 -0.212101 -0.219648 -0.091876 0.266088 0.223563 0.282189 0.229468 0.241499 0.253934 0.229490 0.285156 0.263537</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="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="13">Cl Cl O N C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="13">-0.034462 -0.037642 -0.266553 -0.109343 0.371685 0.137034 -0.253792 -0.074749 0.129323 0.113431 0.073055 0.043889 -0.091876</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">-4.98454200e-01 1.24518246e-01 1.49092369e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.82121796e+02 -6.21941505e+00 1.19699094e+02 1.79747641e+00 2.22670317e+00 7.72744184e+01</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">-16.4276 -6.0461 0.0016 0.0023 0.0033 8.5319 41.1375 60.6693 73.5255</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="60">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="60">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="60">40.8424 60.6193 73.5108 106.5346 125.1512 157.8098 160.3796 176.3834 179.9425 260.8207 267.2365 322.9369 362.6621 372.6247 393.8397 423.6722 481.7907 492.4698 564.5735 642.2665 663.7254 696.1924 736.2967 764.2336 830.4531 866.6382 907.3369 956.8654 1015.3200 1051.1113 1081.1604 1082.6505 1091.4645 1138.6796 1144.8402 1208.9773 1243.2001 1255.5008 1345.2963 1373.0884 1391.2164 1412.8849 1438.1667 1454.1595 1466.4436 1467.3369 1486.8461 1497.8138 1559.7093 1574.6869 1589.3434 2969.9881 2975.3884 3045.8697 3049.7700 3116.9813 3120.6026 3155.4106 3179.5001 3183.2975</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="60">6.0670 5.5080 3.2177 1.3214 1.1064 3.3535 5.1305 5.8238 13.7018 9.2846 2.9318 4.2396 5.6308 4.6416 4.6565 3.2923 5.4322 7.7287 3.9485 6.2036 5.9058 7.1509 5.0879 6.0633 1.5167 1.4058 4.3765 1.3817 3.9081 1.3822 2.6480 2.1261 1.2300 1.4333 1.3783 2.6503 4.5344 1.4491 4.0932 5.0410 2.9071 1.1704 1.2337 2.3721 1.0499 1.0491 1.0453 1.3492 8.0508 6.3878 7.1314 1.0359 1.0362 1.1016 1.1019 1.0968 1.0976 1.0894 1.0964 1.0941</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="60">0.0060 0.0119 0.0102 0.0088 0.0102 0.0492 0.0778 0.1068 0.2614 0.3721 0.1234 0.2605 0.4363 0.3797 0.4256 0.3482 0.7429 1.1044 0.7415 1.5077 1.5329 2.0421 1.6252 2.0865 0.6163 0.6221 2.1228 0.7454 2.3737 0.8998 1.8237 1.4683 0.8633 1.0949 1.0644 2.2823 4.1290 1.3458 4.3646 5.5997 3.3151 1.3766 1.5034 2.9554 1.3302 1.3309 1.3615 1.7833 11.5392 9.3323 10.6135 5.3838 5.4048 6.0211 6.0383 6.2784 6.2978 6.3908 6.5302 6.5322</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="60">3.7076 3.3587 0.4239 0.1158 0.0916 0.1708 0.4806 1.6806 0.9921 0.1494 5.0446 8.4751 5.7191 4.7158 6.4267 8.2136 2.2870 30.8119 9.6755 1.4259 3.1708 9.6872 8.3546 49.1217 40.9880 20.6752 8.2115 0.4852 56.1093 8.7444 78.9629 57.0060 0.6486 2.3533 0.3652 33.4480 39.9124 12.5752 11.4979 10.1025 107.3302 45.1685 22.2999 33.3659 14.9935 9.8733 27.5698 13.2816 26.6268 257.8817 121.9125 28.2159 96.1792 36.9012 21.6970 16.4854 1.2605 0.7440 0.8466 1.3015</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="22">17 17 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1</array>
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   </module>
</module>
