<?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-KIMIK2028</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000239305</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">5-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-3.90231"
                        y3="-2.24506"
                        z3="0.09085"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-5.01436"
                        y3="0.66209"
                        z3="0.19713"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.67177"
                        y3="1.82264"
                        z3="-0.1351"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.82813"
                        y3="-0.32767"
                        z3="-0.10013"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.5671"
                        y3="-0.04657"
                        z3="-0.03165"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.23583"
                        y3="-0.01022"
                        z3="-0.22811"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.8767"
                        y3="0.62853"
                        z3="-0.14806"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.45039"
                        y3="-1.14893"
                        z3="-0.00881"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.0729"
                        y3="1.26871"
                        z3="0.01591"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.82115"
                        y3="-0.91057"
                        z3="0.06215"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.44681"
                        y3="1.48301"
                        z3="0.08642"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.8461"
                        y3="0.09028"
                        z3="-1.58325"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.79546"
                        y3="-0.54592"
                        z3="0.86547"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.32536"
                        y3="0.39313"
                        z3="0.10999"/>
                  <atom elementType="C"
                        id="a15"
                        x3="5.15285"
                        y3="-1.15108"
                        z3="0.92079"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.08336"
                        y3="-1.31899"
                        z3="-0.13518"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.07991"
                        y3="-2.17199"
                        z3="-0.0457"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.38592"
                        y3="2.12479"
                        z3="-0.00339"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.96982"
                        y3="1.1464"
                        z3="-1.87751"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.84152"
                        y3="-0.37541"
                        z3="-1.62702"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.22317"
                        y3="-0.39178"
                        z3="-2.34974"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.84199"
                        y3="2.50096"
                        z3="0.1234"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.26051"
                        y3="-0.55253"
                        z3="1.82119"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.12244"
                        y3="-2.16499"
                        z3="1.34552"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.6353"
                        y3="-1.22332"
                        z3="-0.06537"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.81974"
                        y3="-0.55121"
                        z3="1.56061"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
               </bondArray>
               <formula concise="C11H11Cl2NO"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">233.0297999999999</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/C11H11Cl2NO/c1-3-7(2)11(15)14-8-4-5-9(12)10(13)6-8/h3-6,14H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,12,13,9,11,8,6,5,14,10,7,2,1,4,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1/rA:26ClClO1NC3C3C3C3C3C3C3CC3C3CHHHHHHHHHHH/rB:;;;s4;;s3s4s6;s5;s5;s1s8;s9;s6;s6;s2s10s11;s13;s4;s8;s9;s12;s12;s12;s11;s13;s15;s15;s15;/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-1568.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=000239305.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000239305</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">35 35 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">3 3 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="26">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">1 2 3 4 4 4 5 5 6 6 6 8 8 9 9 10 11 11 12 12 12 13 13 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">10 14 7 5 7 16 8 9 7 12 13 10 17 11 18 14 14 22 19 20 21 15 23 24 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">1.7177 1.7125 1.2116 1.4249 1.4199 1.0242 1.4128 1.41 1.5039 1.4896 1.3402 1.3931 1.0887 1.3923 1.0978 1.3986 1.4001 1.0926 1.1033 1.0998 1.0991 1.4872 1.0953 1.0997 1.1002 1.1018</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="42">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">5 5 7 4 4 8 7 7 12 3 3 4 5 5 10 5 5 11 1 1 8 9 9 14 6 6 6 19 19 20 6 6 15 2 2 10 13 13 13 24 24 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="42">7 16 16 8 9 9 12 13 13 4 6 6 10 17 17 11 18 18 8 14 14 14 22 22 19 20 21 20 21 21 15 23 23 10 11 11 24 25 26 25 26 26</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="42">126.2899 115.8855 117.814 117.3254 122.4727 120.2017 112.9557 120.2475 126.7427 122.5766 124.891 112.53 118.8486 121.3279 119.8236 119.9522 120.1558 119.892 119.1586 119.7814 121.0601 120.0157 120.1343 119.85 110.6809 112.2366 111.8797 107.0497 107.3011 107.4275 125.0393 120.6959 114.2597 120.2446 119.8336 119.9218 111.3639 113.1791 110.6406 107.3236 107.1231 106.9082</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="52">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">7 7 16 16 5 5 16 16 4 4 9 9 4 4 8 8 12 12 13 13 7 7 7 13 13 13 7 7 12 12 5 5 17 17 5 5 18 18 1 1 8 8 9 9 22 22 6 6 6 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="52">5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 7 7 7 7 12 12 12 12 12 12 13 13 13 13 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="52">8 9 8 9 3 6 3 6 10 17 10 17 11 18 11 18 3 4 3 4 19 20 21 19 20 21 15 23 15 23 1 14 1 14 14 22 14 22 2 11 2 11 2 10 2 10 24 25 26 24 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="52">179.2415 -0.9172 0.4635 -179.6952 -0.0329 -179.4959 178.7241 -0.7389 179.7988 -0.2163 -0.0462 179.9387 -179.7984 0.2544 0.0384 -179.9088 -73.8117 105.6366 103.6897 -76.862 60.1509 179.6827 -59.4626 -117.1554 2.3765 123.2312 -177.2879 1.836 -0.1593 178.9646 -179.9821 0.0198 0.0328 -179.9653 -0.0036 -179.9997 179.9438 -0.0524 0.0073 -179.9835 -179.9946 0.0146 179.9863 -0.0228 -0.0175 179.9733 -127.3877 -6.3701 113.5878 53.4386 174.4562 -65.5859</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">130</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">156</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">26</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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= 7260 NPrTT= 35857 LenC2= 6221 LenP2D= 20083.</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= 188 RedAO= T EigKep= 4.35D-04 NBF= 188</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188</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 13 out of a maximum of 130</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="72">0.00070 0.00665 0.00917 0.01135 0.01398 0.01502 0.01601 0.01783 0.01838 0.01973 0.02054 0.02067 0.02102 0.02117 0.02130 0.02148 0.02149 0.03034 0.04401 0.07026 0.07093 0.07345 0.07466 0.15062 0.15684 0.15947 0.15988 0.16000 0.16002 0.16011 0.16023 0.16056 0.16251 0.16379 0.20695 0.22389 0.22870 0.23299 0.23961 0.24656 0.24995 0.25004 0.25154 0.26022 0.28160 0.28780 0.32477 0.33336 0.33378 0.33522 0.33658 0.33714 0.33768 0.33917 0.34016 0.34120 0.34145 0.34498 0.34672 0.35060 0.36710 0.41003 0.41905 0.42477 0.43732 0.44097 0.45182 0.45837 0.46900 0.50125 0.60396 0.91961</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.59223668D-08.</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">0.00117959 0.00000107 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000081 0.00000010 0.00000010</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="120">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="120">3.42544 3.42138 2.39983 2.68106 2.65058 1.93213 2.68542 2.68745 2.85783 2.86225 2.58747 2.65630 2.07018 2.66151 2.06086 2.66555 2.66499 2.06721 2.08589 2.08072 2.09253 2.85190 2.08243 2.09303 2.08116 2.09329 2.24192 2.02516 2.01531 2.04569 2.15319 2.08430 1.98813 2.10294 2.18943 2.14652 2.12666 2.00984 2.09842 2.10892 2.07584 2.08504 2.08566 2.11246 2.06229 2.11753 2.10336 2.11428 2.09111 2.07780 1.90152 1.96635 1.93857 1.90255 1.86311 1.88864 2.21950 2.06679 1.99579 2.12178 2.08044 2.08097 1.92755 1.97167 1.93118 1.88314 1.85773 1.88823 3.13831 -0.00287 0.04206 -3.09911 -0.09245 3.06836 3.00401 -0.11837 3.14108 0.00133 -0.00092 -3.14066 -3.13949 0.00981 0.00253 -3.13136 -0.53035 2.59226 2.53671 -0.62386 0.67446 2.78807 -1.37299 -2.38829 -0.27468 1.84745 -3.11133 -0.02354 -0.05340 3.03440 -3.14070 -0.00117 -0.00091 3.13861 -0.00212 -3.14134 3.13165 -0.00757 -0.00186 3.14107 -3.14132 0.00161 -3.14024 0.00005 -0.00100 3.13929 -2.19809 -0.08730 2.03268 0.99543 3.10623 -1.05698</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="120">-0.00001 0.00000 -0.00004 -0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00002 -0.00003 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00002 0.00003 -0.00005 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00004 -0.00002 0.00000 -0.00003 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="120">0.00006 0.00010 -0.00002 0.00005 0.00002 0.00000 0.00001 0.00000 -0.00003 -0.00007 0.00003 0.00003 -0.00003 0.00000 0.00001 -0.00007 0.00002 -0.00002 0.00000 0.00001 -0.00005 0.00000 -0.00003 -0.00001 0.00000 0.00001 0.00003 -0.00006 0.00002 0.00000 -0.00004 0.00004 -0.00004 -0.00002 0.00005 0.00001 -0.00008 0.00007 -0.00009 0.00003 0.00006 0.00004 -0.00007 0.00003 -0.00007 0.00002 0.00005 -0.00009 0.00003 0.00005 0.00014 -0.00001 0.00000 -0.00009 -0.00005 0.00000 0.00001 0.00002 -0.00003 0.00001 -0.00007 0.00005 0.00009 0.00003 -0.00002 0.00000 -0.00002 -0.00008 -0.00067 -0.00073 -0.00042 -0.00048 0.00004 0.00001 -0.00021 -0.00024 -0.00011 -0.00014 -0.00006 -0.00009 0.00009 0.00022 0.00003 0.00016 0.00034 0.00038 0.00025 0.00028 0.00303 0.00301 0.00300 0.00313 0.00311 0.00311 0.00015 0.00014 0.00003 0.00003 0.00002 0.00004 0.00005 0.00007 0.00001 0.00000 -0.00012 -0.00013 0.00000 0.00003 -0.00002 0.00001 0.00000 -0.00003 0.00001 -0.00002 -0.00025 -0.00017 -0.00028 -0.00025 -0.00017 -0.00028</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="120">-0.00004 -0.00001 -0.00004 -0.00003 0.00005 -0.00001 -0.00004 0.00003 -0.00002 0.00008 -0.00005 0.00001 0.00003 -0.00003 -0.00001 -0.00001 0.00001 0.00002 0.00004 0.00005 -0.00002 -0.00005 0.00003 0.00002 0.00002 0.00001 -0.00008 -0.00002 0.00008 -0.00002 0.00004 -0.00002 0.00005 0.00016 -0.00023 0.00000 0.00000 0.00000 0.00006 0.00003 -0.00010 -0.00004 0.00006 -0.00002 0.00005 0.00000 -0.00005 0.00005 0.00002 -0.00007 0.00022 -0.00015 0.00004 -0.00022 0.00012 0.00000 -0.00011 0.00004 0.00005 0.00000 0.00002 -0.00001 -0.00007 -0.00005 0.00005 0.00006 0.00001 0.00001 -0.00117 -0.00153 -0.00089 -0.00125 0.00051 0.00053 0.00023 0.00025 -0.00036 -0.00040 -0.00002 -0.00006 0.00033 0.00054 -0.00003 0.00017 0.00060 0.00057 0.00018 0.00016 -0.00043 -0.00065 -0.00074 -0.00001 -0.00023 -0.00031 0.00036 0.00010 -0.00010 -0.00036 0.00004 0.00006 0.00008 0.00009 0.00004 -0.00001 -0.00016 -0.00021 0.00012 -0.00003 0.00011 -0.00004 -0.00015 -0.00001 -0.00011 0.00004 0.00042 0.00041 0.00042 0.00067 0.00067 0.00068</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="120">0.00002 0.00009 -0.00006 0.00002 0.00007 -0.00001 -0.00003 0.00003 -0.00005 0.00001 -0.00001 0.00004 0.00000 -0.00004 0.00000 -0.00008 0.00003 0.00000 0.00003 0.00006 -0.00007 -0.00006 0.00000 0.00001 0.00001 0.00001 -0.00005 -0.00008 0.00011 -0.00001 -0.00001 0.00002 0.00001 0.00013 -0.00018 0.00001 -0.00008 0.00007 -0.00003 0.00006 -0.00003 0.00000 -0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00003 0.00005 -0.00002 0.00036 -0.00016 0.00004 -0.00031 0.00007 0.00000 -0.00010 0.00006 0.00003 0.00001 -0.00005 0.00004 0.00001 -0.00002 0.00003 0.00006 -0.00001 -0.00008 -0.00184 -0.00226 -0.00132 -0.00173 0.00055 0.00053 0.00002 0.00001 -0.00047 -0.00054 -0.00008 -0.00015 0.00043 0.00076 0.00001 0.00034 0.00094 0.00095 0.00042 0.00043 0.00260 0.00235 0.00227 0.00313 0.00288 0.00280 0.00050 0.00024 -0.00007 -0.00033 0.00006 0.00009 0.00012 0.00016 0.00006 0.00000 -0.00028 -0.00034 0.00012 0.00000 0.00009 -0.00003 -0.00016 -0.00004 -0.00010 0.00002 0.00016 0.00024 0.00015 0.00042 0.00050 0.00040</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="120">3.42546 3.42147 2.39977 2.68108 2.65065 1.93211 2.68539 2.68748 2.85779 2.86226 2.58745 2.65635 2.07018 2.66147 2.06085 2.66548 2.66502 2.06720 2.08592 2.08078 2.09246 2.85185 2.08243 2.09303 2.08117 2.09331 2.24187 2.02508 2.01542 2.04568 2.15319 2.08432 1.98814 2.10307 2.18925 2.14653 2.12657 2.00991 2.09839 2.10898 2.07581 2.08504 2.08565 2.11246 2.06227 2.11755 2.10336 2.11424 2.09116 2.07778 1.90188 1.96619 1.93862 1.90224 1.86318 1.88863 2.21940 2.06685 1.99581 2.12179 2.08039 2.08100 1.92756 1.97165 1.93121 1.88320 1.85773 1.88815 3.13647 -0.00512 0.04075 -3.10084 -0.09191 3.06889 3.00403 -0.11836 3.14060 0.00079 -0.00100 -3.14081 -3.13906 0.01057 0.00254 -3.13102 -0.52941 2.59321 2.53713 -0.62343 0.67706 2.79042 -1.37072 -2.38516 -0.27180 1.85025 -3.11083 -0.02330 -0.05346 3.03407 -3.14064 -0.00108 -0.00079 3.13877 -0.00206 -3.14134 3.13137 -0.00791 -0.00174 3.14107 -3.14123 0.00158 -3.14040 0.00000 -0.00110 3.13930 -2.19793 -0.08706 2.03283 0.99585 3.10672 -1.05658</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">0.000050 0.000012 0.005046 0.001179</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">-1.439459e-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="26">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">1 2 3 4 4 4 5 5 6 6 6 8 8 9 9 10 11 11 12 12 12 13 13 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">10 14 7 5 7 16 8 9 7 12 13 10 17 11 18 14 14 22 19 20 21 15 23 24 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">1.8127 1.8105 1.2699 1.4188 1.4026 1.0224 1.4211 1.4221 1.5123 1.5146 1.3692 1.4057 1.0955 1.4084 1.0906 1.4105 1.4103 1.0939 1.1038 1.1011 1.1073 1.5092 1.102 1.1076 1.1013 1.1077</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="42">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">5 5 7 4 4 8 7 7 12 3 3 4 5 5 10 5 5 11 1 1 8 9 9 14 6 6 6 19 19 20 6 6 15 2 2 10 13 13 13 24 24 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="42">7 16 16 8 9 9 12 13 13 4 6 6 10 17 17 11 18 18 8 14 14 14 22 22 19 20 21 20 21 21 15 23 23 10 11 11 24 25 26 25 26 26</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="42">128.4525 116.0329 115.4687 117.2096 123.3688 119.4216 113.9113 120.4897 125.4451 122.9867 121.8484 115.1554 120.2306 120.8323 118.937 119.464 119.4995 121.035 118.1605 121.3256 120.5138 121.1392 119.8116 119.049 108.9493 112.6636 111.072 109.008 106.7484 108.2109 127.1678 118.4183 114.3501 121.5688 119.2006 119.2306 110.4403 112.9685 110.6482 107.8959 106.4403 108.1876</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="51">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">7 7 16 16 5 5 16 16 4 4 9 9 4 4 8 8 12 12 13 13 7 7 7 13 13 13 7 7 12 12 5 5 17 17 5 5 18 18 1 1 8 8 9 9 22 22 6 6 6 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="51">5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 7 7 7 7 12 12 12 12 12 12 13 13 13 13 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="51">8 9 8 9 3 6 3 6 10 17 10 17 11 18 11 18 3 4 3 4 19 20 21 19 20 21 15 23 15 23 1 14 1 14 14 22 14 22 2 11 2 11 2 10 2 10 24 25 26 24 25</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="51">179.8119 -0.1642 2.4101 -177.566 -5.2971 175.804 172.1171 -6.7819 179.9705 0.0762 -0.0525 -179.9468 -179.8793 0.5621 0.1451 -179.4134 -30.3871 148.5257 145.3425 -35.7447 38.6437 159.7445 -78.6663 -136.8387 -15.738 105.8512 -178.2662 -1.3485 -3.0594 173.8583 -179.9486 -0.067 -0.0523 179.8292 -0.1213 -179.9855 179.4303 -0.4339 -0.1066 179.9699 -179.9844 0.0922 -179.9226 0.0027 -0.0574 179.8679 -125.9414 -5.0019 116.464 57.0341 177.9736</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-3.902307"
                                 y3="-2.245063"
                                 z3="0.090852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-5.01436"
                                 y3="0.662088"
                                 z3="0.197125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.671769"
                                 y3="1.822637"
                                 z3="-0.135102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.82813"
                                 y3="-0.327669"
                                 z3="-0.10013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.567102"
                                 y3="-0.046573"
                                 z3="-0.031652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.235827"
                                 y3="-0.010222"
                                 z3="-0.228108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.876696"
                                 y3="0.628532"
                                 z3="-0.148061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.450386"
                                 y3="-1.148927"
                                 z3="-0.008809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.072902"
                                 y3="1.268707"
                                 z3="0.015909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.821151"
                                 y3="-0.910568"
                                 z3="0.062152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.446813"
                                 y3="1.483012"
                                 z3="0.086419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.846098"
                                 y3="0.09028"
                                 z3="-1.583245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.795464"
                                 y3="-0.545917"
                                 z3="0.865465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.325358"
                                 y3="0.393131"
                                 z3="0.109993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="5.152852"
                                 y3="-1.151075"
                                 z3="0.920786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.083362"
                                 y3="-1.318987"
                                 z3="-0.135176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.079909"
                                 y3="-2.171992"
                                 z3="-0.045699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.385919"
                                 y3="2.124788"
                                 z3="-0.003393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.969822"
                                 y3="1.146398"
                                 z3="-1.877514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.841516"
                                 y3="-0.375413"
                                 z3="-1.627022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.223166"
                                 y3="-0.391775"
                                 z3="-2.349745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.841989"
                                 y3="2.500955"
                                 z3="0.123404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.260507"
                                 y3="-0.552526"
                                 z3="1.821193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.122438"
                                 y3="-2.164987"
                                 z3="1.345517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.635304"
                                 y3="-1.223322"
                                 z3="-0.065369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.819743"
                                 y3="-0.551212"
                                 z3="1.560609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                        </bondArray>
                        <formula concise="C11H11Cl2NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">233.0297999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H11Cl2NO/c1-3-7(2)11(15)14-8-4-5-9(12)10(13)6-8/h3-6,14H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,12,13,9,11,8,6,5,14,10,7,2,1,4,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1/rA:26ClClO1NC3C3C3C3C3C3C3CC3C3CHHHHHHHHHHH/rB:;;;s4;;s3s4s6;s5;s5;s1s8;s9;s6;s6;s2s10s11;s13;s4;s8;s9;s12;s12;s12;s11;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 3.114399 0.000000 6.904170 6.794231 0.000000 5.107828 5.933184 2.310144 0.000000 3.996493 4.509173 2.918423 1.424913 0.000000 7.486602 8.288450 2.411286 2.431904 3.808173 0.000000 6.458444 6.899778 1.211631 1.419897 2.538004 1.503879 0.000000 2.687631 4.003011 4.312075 2.423724 1.412762 4.827560 3.774682 0.000000 4.511954 3.991982 2.804079 2.485117 1.409985 4.501150 3.022720 2.447051 0.000000 1.717731 2.702153 5.262666 3.699102 2.415786 6.130404 4.948008 1.393143 2.794236 0.000000 4.002128 2.697864 4.138494 3.746814 2.426290 5.883967 4.413371 2.815855 1.392311 2.422797 0.000000 8.264031 9.055628 3.134627 3.388575 4.680011 1.489607 2.495599 5.662793 5.304955 6.939830 6.657943 0.000000 7.921035 8.917340 3.334856 3.128111 4.481757 1.340173 2.467435 5.352282 5.264560 6.675169 6.609802 2.530512 0.000000 2.700612 1.712500 5.203349 4.220802 2.796673 6.582261 5.213767 2.430551 2.418480 1.398622 1.400085 7.374860 7.222095 0.000000 9.158685 10.352944 4.698489 4.519235 5.902960 2.509280 3.878483 6.668351 6.740487 8.023704 8.086377 3.085245 1.487205 8.655750 0.000000 5.075983 6.420070 3.196252 1.024248 2.086573 2.520835 2.102944 2.542591 3.371715 3.930772 4.512476 3.422813 2.992393 4.735849 4.207612 0.000000 2.826644 4.854985 4.851473 2.654261 2.186452 4.830331 4.073687 1.088704 3.441258 2.152846 3.904476 5.634489 5.219540 3.412644 6.389341 2.327094 0.000000 5.609765 4.858206 2.083920 2.738214 2.179090 4.210203 2.716457 3.442431 1.097813 3.892048 2.160377 4.954303 5.037017 3.413472 6.501028 3.746430 4.352669 0.000000 8.794708 9.233321 2.962152 3.898999 5.041237 2.144075 2.764122 6.175697 5.387864 7.355999 6.718895 1.103307 3.227734 7.598503 3.808993 4.176783 6.314035 4.841700 0.000000 9.105005 10.076816 4.135764 4.294292 5.648583 2.160686 3.461992 6.542551 6.354738 7.864869 7.714231 1.099838 2.708466 8.384850 2.681400 4.152067 6.386826 6.017745 1.771583 0.000000 7.756517 8.686427 3.495010 3.286499 4.456327 2.155710 2.775143 5.281605 5.177810 6.528412 6.449681 1.099065 3.269382 7.039144 3.872544 3.216022 5.195600 4.986377 1.773830 1.772471 0.000000 4.863129 2.847115 4.571756 4.639058 3.418926 6.585546 5.083862 3.908411 2.158624 3.412136 1.092584 7.311259 7.340972 2.162579 8.825566 5.483357 4.996995 2.487943 7.227674 8.388905 7.160339 0.000000 7.560732 8.519760 3.463030 3.107813 4.282478 2.119985 2.681006 5.088921 5.035313 6.341055 6.302885 3.513732 1.095280 6.869941 2.179441 3.025690 4.994714 4.877863 4.131574 3.797518 4.174202 7.031834 0.000000 9.111894 10.586115 5.477271 4.889449 6.225362 3.267814 4.535346 6.787385 7.206965 8.143783 8.496281 3.910616 2.147719 8.912673 1.099699 4.384325 6.356464 7.110817 4.762533 3.481017 4.517353 9.311105 2.508602 0.000000 9.593455 10.818457 4.999234 4.890023 6.313138 2.693619 4.190863 7.086306 7.156594 8.463197 8.524547 2.689006 2.170332 9.106983 1.100219 4.553482 6.781921 6.889761 3.416617 1.946229 3.424654 9.261229 3.106243 1.772107 0.000000 9.977353 10.986764 5.071122 5.265380 6.601647 3.188856 4.456340 7.461576 7.294296 8.777218 8.639864 3.767042 2.140317 9.307467 1.101795 5.089054 7.267211 6.936665 4.257320 3.338986 4.696648 9.295530 2.572469 1.771092 1.769055 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1662458 0.1829076 0.1651688</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="58">-9.97337 -9.96849 -9.96584 -9.92830 -9.92295 -9.92193 -9.91684 -9.91063 -9.90161 -9.90006 -9.19666 -9.19252 -7.02217 -7.01800 -7.00851 -7.00771 -7.00436 -7.00358 -0.99439 -0.87582 -0.85594 -0.80560 -0.77476 -0.75490 -0.69346 -0.68109 -0.66660 -0.62133 -0.58475 -0.58113 -0.53129 -0.51758 -0.48805 -0.46315 -0.45006 -0.44008 -0.41843 -0.41268 -0.40431 -0.39236 -0.38851 -0.38116 -0.37097 -0.36584 -0.35979 -0.35060 -0.34487 -0.33913 -0.32467 -0.31565 -0.31226 -0.28926 -0.26663 -0.26451 -0.23539 -0.23246 -0.21698 -0.20156</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="125">-0.06225 -0.05216 -0.02941 -0.00975 -0.00698 0.04649 0.05882 0.08466 0.09268 0.09874 0.11153 0.11671 0.12746 0.13190 0.14082 0.14401 0.14830 0.16203 0.16790 0.17794 0.19202 0.19970 0.21789 0.22902 0.22975 0.23501 0.25613 0.25949 0.26102 0.26927 0.28515 0.30034 0.30493 0.31540 0.31808 0.32669 0.33232 0.33957 0.34943 0.35142 0.36365 0.36548 0.36888 0.37650 0.39006 0.39776 0.40709 0.40851 0.42277 0.44026 0.46099 0.47488 0.47762 0.48995 0.49764 0.50642 0.51905 0.54432 0.54790 0.58417 0.59484 0.61340 0.61501 0.62884 0.64001 0.66263 0.68126 0.68890 0.69257 0.70322 0.71897 0.74149 0.76649 0.79209 0.83236 0.85537 0.87062 0.89248 0.90720 0.94186 0.95645 0.96160 0.97002 0.98144 1.00906 1.04222 1.04629 1.05257 1.07155 1.09889 1.12031 1.12986 1.13241 1.18388 1.23064 1.27535 1.28312 1.31489 1.34376 1.42398 1.46931 1.70434 5.84780 5.85538 5.88538 5.88806 5.91634 5.95201 8.77609 8.96158 22.24897 22.37789 22.51961 22.55010 22.56495 22.60481 22.63171 22.63520 22.68736 22.73803 22.77998 31.49613 41.54482 217.68419 217.89022</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="188">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188</array>
                     <array dataType="xsd:string"
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                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="188">0.74382 1.22404 0.97446 1.00967 1.09004 0.91889 1.79582 1.79081 1.80230 0.22726 0.22780 0.22751 0.84223 0.77752 0.91621 0.77351 0.67444 0.95736 0.74381 1.22404 0.97441 1.00972 1.08959 0.91696 1.78340 1.80335 1.80227 0.22824 0.22678 0.22753 0.68478 0.93714 0.91572 0.52154 0.91892 0.95588 1.13242 0.85925 0.97153 0.83654 1.31869 1.08044 1.02020 0.41875 0.19343 0.36712 1.15919 0.83106 0.82504 0.75892 0.96149 0.98505 1.15927 0.12806 0.17690 0.49404 1.17438 0.81410 0.76736 0.28707 0.81953 0.95217 0.80830 -0.11080 -0.25574 0.19723 1.17434 0.81392 0.75344 0.37778 0.87847 0.81565 0.91376 -0.00783 0.16366 -0.09810 1.17449 0.81391 0.79118 0.28317 0.90833 0.86404 0.73883 0.09282 0.07020 0.16648 1.17428 0.81407 0.74424 0.53495 0.90255 0.93410 0.81624 0.11660 0.18150 0.24611 1.17431 0.81409 0.75097 0.54631 0.93905 0.93206 0.77150 0.04893 0.12897 0.23126 1.17432 0.81391 0.74721 0.60932 0.90452 0.85283 0.85580 -0.01705 -0.11928 0.24353 1.17436 0.81403 0.75292 0.52271 0.92448 0.93488 0.76675 -0.02435 0.10278 0.22688 1.17416 0.81426 0.72380 0.72911 0.92378 0.93827 0.88598 0.20789 0.24079 0.16897 1.17441 0.81409 0.75323 0.48764 0.88166 0.79050 0.92888 0.09560 0.19941 0.15110 1.17429 0.81395 0.74454 0.62240 0.80998 0.94267 0.86880 -0.02615 -0.03552 0.24905 1.17418 0.81433 0.72616 0.69515 0.88947 0.91811 0.93535 0.14384 0.20024 0.22533 0.49327 0.18859 0.51399 0.23100 0.50038 0.18542 0.50596 0.23435 0.51241 0.26309 0.51090 0.25898 0.51202 0.23096 0.51692 0.23946 0.50993 0.26145 0.51329 0.26677 0.50765 0.25354</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">3.9099 -2.5674 -0.2197</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.6827</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-102.4247 -101.7220 -101.1329</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-10.7373 -0.0549 -0.2907</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-0.6649 0.0379 0.6270 -10.7373 -0.0549 -0.2907</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">253.7745 33.3486 -4.7901 36.8955 6.8729 -2.5072 63.8024 12.0483 -1.0468 -4.1181</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6902.3924 -958.5718 -318.3011 -149.0000 71.2362 -110.1938 40.2324 63.3036 39.7347 -1337.3123 -1193.0838 -221.1211 -0.4498 20.3663 -20.4461</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="-3.798757"
                                 y3="-2.309076"
                                 z3="1.008846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-5.136151"
                                 y3="0.645303"
                                 z3="0.393755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.655282"
                                 y3="1.785315"
                                 z3="-0.882943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.835937"
                                 y3="-0.279935"
                                 z3="-0.119337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.553679"
                                 y3="-0.013803"
                                 z3="-0.014439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.262144"
                                 y3="0.020263"
                                 z3="-0.40419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.866742"
                                 y3="0.59738"
                                 z3="-0.486918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.39366"
                                 y3="-1.090637"
                                 z3="0.378347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.128596"
                                 y3="1.259324"
                                 z3="-0.281062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.780388"
                                 y3="-0.897434"
                                 z3="0.502941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.520003"
                                 y3="1.432603"
                                 z3="-0.148492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.223156"
                                 y3="0.58842"
                                 z3="-1.427799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.590703"
                                 y3="-0.863469"
                                 z3="0.588712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.354014"
                                 y3="0.364473"
                                 z3="0.241803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.936966"
                                 y3="-1.499764"
                                 z3="0.834224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.122935"
                                 y3="-1.24459"
                                 z3="0.060811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.975274"
                                 y3="-2.080669"
                                 z3="0.590213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.486378"
                                 y3="2.084102"
                                 z3="-0.591893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.026248"
                                 y3="1.668322"
                                 z3="-1.543646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="5.277636"
                                 y3="0.44442"
                                 z3="-1.145514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.064857"
                                 y3="0.12677"
                                 z3="-2.421767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.968271"
                                 y3="2.409405"
                                 z3="-0.352387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.822352"
                                 y3="-1.123716"
                                 z3="1.33454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.841787"
                                 y3="-2.60246"
                                 z3="0.875938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.677054"
                                 y3="-1.253136"
                                 z3="0.056852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.345868"
                                 y3="-1.183109"
                                 z3="1.813804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                        </bondArray>
                        <formula concise="C11H11Cl2NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">233.0297999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H11Cl2NO/c1-3-7(2)11(15)14-8-4-5-9(12)10(13)6-8/h3-6,14H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,12,13,9,11,8,6,5,14,10,7,2,1,4,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1/rA:26ClClO1NC3C3C3C3C3C3C3CC3C3CHHHHHHHHHHH/rB:;;;s4;;s3s4s6;s5;s5;s1s8;s9;s6;s6;s2s10s11;s13;s4;s8;s9;s12;s12;s12;s11;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 3.300805 0.000000 7.077390 7.003795 0.000000 5.183686 6.065077 2.349399 0.000000 4.104379 4.647590 2.978360 1.418754 0.000000 7.568277 8.459240 2.434464 2.461247 3.835827 0.000000 6.540847 7.058214 1.269936 1.402625 2.540713 1.512301 0.000000 2.768865 4.125525 4.376985 2.424053 1.421064 4.850049 3.772043 0.000000 4.639731 4.110097 2.896360 2.500973 1.422136 4.563883 3.074508 2.455076 0.000000 1.812664 2.818081 5.365909 3.721067 2.450861 6.178774 4.980975 1.405654 2.827487 0.000000 4.120049 2.785337 4.254037 3.767754 2.444686 5.957626 4.478355 2.812996 1.408408 2.433360 0.000000 8.870390 9.535089 2.885031 3.733546 5.017809 1.514636 2.537326 6.134332 5.514197 7.415197 6.915162 0.000000 7.541248 8.858464 3.595508 2.903547 4.273363 1.369229 2.502619 4.993970 5.247337 6.371759 6.569334 2.564039 0.000000 2.816738 1.810515 5.326997 4.254571 2.837363 6.656526 5.276512 2.445195 2.454920 1.410549 1.410251 7.762167 7.060970 0.000000 8.774869 10.308395 4.950742 4.383571 5.751129 2.578600 3.945846 6.360191 6.756291 7.747909 8.072849 3.160187 1.509162 8.518608 0.000000 5.123959 6.546655 3.217823 1.022438 2.081233 2.528299 2.060609 2.541217 3.384650 3.943593 4.525723 3.897083 2.552217 4.760768 3.900014 0.000000 2.863474 4.978194 4.902636 2.650771 2.194375 4.833059 4.050829 1.095490 3.455167 2.160115 3.908318 6.182239 4.725434 3.429069 5.945718 2.319865 0.000000 5.730117 4.966088 2.181901 2.749636 2.176967 4.283232 2.785415 3.441438 1.090558 3.917997 2.180983 5.011538 5.167649 3.446086 6.655116 3.754477 4.356800 0.000000 9.141423 9.420702 2.464081 4.000305 5.113095 2.144368 2.631930 6.378191 5.322951 7.556581 6.697419 1.103803 3.338655 7.704292 4.064535 4.414585 6.604809 4.630604 0.000000 9.726455 10.528849 3.871485 4.615887 5.957645 2.188991 3.477261 7.013184 6.515455 8.333650 7.922988 1.101067 2.750246 8.742793 2.795580 4.644299 6.963311 6.018215 1.795110 0.000000 8.918457 9.636108 3.305269 3.986542 5.210169 2.174008 2.965944 6.254449 5.730380 7.514006 7.087550 1.107318 3.204431 7.886112 3.742681 4.086408 6.272777 5.281414 1.774534 1.789010 0.000000 4.980635 2.892833 4.695553 4.664639 3.437498 6.672986 5.165160 3.906874 2.170755 3.420829 1.093919 7.495940 7.390366 2.164164 8.898450 5.500942 5.002129 2.514553 7.133834 8.513824 7.678388 0.000000 6.734259 8.206843 3.839497 2.602224 3.801215 2.127272 2.681990 4.323212 4.888664 5.668638 6.105318 3.538951 1.101975 6.446416 2.205293 2.127208 3.986445 4.994891 4.186740 3.825981 4.149382 6.989991 0.000000 8.646545 10.504271 5.700881 4.736194 6.050204 3.318536 4.576816 6.435372 7.203992 7.819450 8.457372 3.983921 2.161434 8.739335 1.107582 4.042042 5.847401 7.246223 4.975849 3.682351 4.350537 9.360800 2.544625 0.000000 9.581874 10.983759 5.127382 4.941111 6.353193 2.768735 4.270664 7.079885 7.262473 8.476665 8.628273 2.776568 2.188053 9.176658 1.101301 4.554129 6.724786 7.038886 3.717751 2.118233 3.262954 9.398048 3.130265 1.785847 0.000000 9.248780 10.734633 5.450175 4.989212 6.286049 3.272539 4.535172 6.891323 7.229981 8.236262 8.518479 3.860931 2.164168 8.975197 1.107723 4.572738 6.500740 7.104727 4.598318 3.378027 4.614850 9.312542 2.569310 1.774331 1.789265 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0600144 0.1831761 0.1589034</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= 178 178 178 178 178 MxSgAt= 26 MxSgA2= 26.</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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= 7260 NPrTT= 35857 LenC2= 6188 LenP2D= 19926.</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= 188 RedAO= T EigKep= 5.01D-04 NBF= 188</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188</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= 178 179 179 179 179 MxSgAt= 26 MxSgA2= 26.</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">-1474.60595648421</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1474.57069470989</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.035261774317</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1474.81820153201</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.247506822125</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1474.80940297716</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.008798554849</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1474.93460317813</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.125200200966</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1474.94207887579</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007475697660</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1474.94350594980</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001427074012</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1474.94371419176</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000208241958</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1474.94371936659</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005174834</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1474.94376367807</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000044311477</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1474.94376356586</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000112211</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1474.94376379497</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000229113</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1474.94376406738</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000272405</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1474.94376409857</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000031196</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1474.94376410240</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003826</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1474.94376410266</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000265</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1474.94376410265</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000019</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1474.94376410268</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000038</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">-1474.94376410</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">1.470516109785e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.702980348927e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.645326241143e+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=161326691.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      126890 IEndB=      126890 NGot=   939524096 MDV=   781572946</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   781572946 LenY=   781537161</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=  17766 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.53827281e+00 -1.01010521e+00 -8.64467160e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="26">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="26">17 17 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.026706162 -0.039253089 0.000590297</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.048761565 0.011319125 0.002592392</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005810343 0.075913187 -0.002259121</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001405330 0.003813304 0.000237263</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012964435 -0.006660204 -0.000808426</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013551643 0.007229161 -0.009122357</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001953656 -0.077228104 0.005907039</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005941497 0.004819337 -0.000259823</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010509388 0.015171806 -0.000169379</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018556845 0.017634421 -0.000631029</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003181720 0.002630180 0.000159589</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012874794 0.002187881 -0.009914008</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003719120 -0.008514990 0.013716315</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.028301141 0.001795363 -0.001334910</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012969542 -0.004385631 -0.000557828</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003243759 0.002768168 0.000734028</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001416666 -0.003934193 -0.000076948</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002950762 -0.005623053 0.000097232</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001260200 0.002145159 -0.001063058</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001029368 -0.000320362 -0.001172764</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003655905 -0.001178117 -0.003553191</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000842073 0.000439197 0.000053121</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004521288 0.002275608 0.001118476</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000031261 -0.003821316 0.003002789</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000602696 -0.000270594 -0.000706975</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002440137 0.001047756 0.003421276</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.077228104</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.015978433</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">-1474.96572734279</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1474.96586478099</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000137438192</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1474.96586247192</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002309064</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1474.96593660403</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000074132113</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1474.96593612038</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000483655</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1474.96593681262</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000692236</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1474.96593694535</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000132737</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1474.96593696304</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017687</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1474.96593696449</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001453</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1474.96593696456</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000062</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1474.96593696454</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000011</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1474.96593696456</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000019</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">-1474.96593696</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.469615135194e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.663838200700e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.626241204636e+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=161326691.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      126890 IEndB=      126890 NGot=   939524096 MDV=   781572946</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   781572946 LenY=   781537161</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=  17766 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="188">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188</array>
                     <array dataType="xsd:string" dictRef="x:label" size="188">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="188">-100.715390 -100.711306 -18.751381 -14.058683 -10.019598 -9.986373 -9.979191 -9.978395 -9.937459 -9.935811 -9.932398 -9.932026 -9.920615 -9.911237 -9.898252 -9.194331 -9.190220 -7.020455 -7.016341 -7.006258 -7.005711 -7.002145 -7.001612 -0.964588 -0.880902 -0.834750 -0.783626 -0.771622 -0.751642 -0.696762 -0.683412 -0.672222 -0.623094 -0.589192 -0.582691 -0.536844 -0.519617 -0.495097 -0.462327 -0.449200 -0.438500 -0.413810 -0.410284 -0.401495 -0.390260 -0.385251 -0.377486 -0.369857 -0.362576 -0.359582 -0.356582 -0.340494 -0.336133 -0.327770 -0.312652 -0.303755 -0.286582 -0.267855 -0.265522 -0.238144 -0.237475 -0.218585 -0.208143 -0.085345 -0.061231 -0.048856 -0.043273 0.009792 0.011649 0.042275 0.079332 0.082666 0.099066 0.106575 0.112377 0.126605 0.135217 0.136156 0.142628 0.151804 0.154672 0.158238 0.174190 0.190894 0.193948 0.213826 0.221579 0.227065 0.237408 0.247410 0.252390 0.264036 0.270167 0.274537 0.287327 0.300988 0.308766 0.314932 0.316274 0.329199 0.333155 0.342012 0.349225 0.356187 0.361057 0.363720 0.382209 0.383758 0.391912 0.395584 0.400685 0.417513 0.424768 0.450428 0.459599 0.465571 0.482660 0.488105 0.491452 0.507880 0.518825 0.545801 0.572163 0.574984 0.590907 0.597559 0.609556 0.647181 0.658781 0.678374 0.687139 0.705011 0.714099 0.725384 0.743395 0.790143 0.803700 0.830240 0.859487 0.881117 0.885612 0.901799 0.913230 0.928174 0.947052 0.955277 0.966250 1.016436 1.021106 1.031899 1.042376 1.055139 1.085746 1.120217 1.131225 1.140054 1.170752 1.213433 1.264726 1.292746 1.308329 1.319070 1.387222 1.442974 1.701710 5.848219 5.850992 5.885139 5.890461 5.913182 5.949999 8.741398 8.899136 22.239951 22.352801 22.509462 22.539391 22.553121 22.597935 22.615999 22.624570 22.669700 22.701945 22.756113 31.485981 41.548666 217.637262 217.812239</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="188">137.016863 137.016878 29.117215 22.044453 15.957254 15.955997 15.955854 15.957106 15.953764 15.955573 15.954692 15.956624 15.954353 15.956464 15.955715 21.398218 21.398257 20.478726 20.478765 20.497791 20.498054 20.497829 20.498089 2.434152 2.097129 2.017254 2.759880 1.987847 1.697224 1.884941 1.850850 1.706531 1.567184 1.635387 1.637677 1.750432 1.441510 1.502842 1.253387 1.683915 1.516797 1.556502 1.189909 1.643683 1.227683 1.184710 1.577583 1.302622 1.532053 1.512390 1.431087 1.523305 1.434151 1.312728 1.628074 1.966988 2.287857 2.534752 1.925498 1.404560 1.599920 2.376728 1.775313 1.767863 1.483149 2.599724 1.713808 2.108834 2.789997 1.360002 1.146850 1.840453 1.454425 1.110257 1.284267 1.003774 1.071121 1.404949 1.263176 1.536305 1.356792 1.392783 1.236522 1.205065 1.228355 1.282375 1.572445 1.348782 1.395725 1.278944 1.421567 1.609088 1.260692 1.571299 1.794222 1.566668 1.562659 1.374463 1.512686 1.678401 1.527368 1.732876 2.244114 2.083103 1.818893 1.502742 1.958475 2.020900 2.263142 1.650858 2.171873 1.848871 1.871633 2.007426 2.152682 2.786746 1.968386 1.698760 1.967206 2.637490 2.657659 2.460475 2.752850 2.255263 2.367400 3.179053 2.699478 2.953774 3.017406 2.602160 2.636455 2.685500 3.082607 2.654958 2.575286 2.642083 2.621155 3.037564 2.918302 2.909692 2.796835 3.007345 2.887173 3.014102 3.074818 2.950288 2.731851 2.894284 2.635626 2.930046 2.672283 2.935085 3.047878 2.658328 2.891622 2.842527 3.718136 2.616185 2.710080 2.725873 2.824222 2.886867 3.518126 3.499385 5.084945 16.526030 16.519656 16.515433 16.576280 16.578568 16.512459 34.833632 34.909829 57.408530 57.410392 57.408123 57.399381 57.407649 57.390851 57.393237 57.393906 57.397311 57.391818 57.383415 80.072394 105.844606 561.852932 562.043967</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.469615135194D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2043.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon Feb  5 03:21:50 2018</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="26">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">Cl Cl O N C C C C C C C C C C C H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">0.026303 0.035891 -0.198393 -0.479008 0.546399 0.214919 0.096559 -0.464641 -0.337449 -0.065107 -0.195438 -0.807009 -0.276515 -0.164007 -0.722169 0.318136 0.255010 0.314198 0.259688 0.224497 0.230120 0.257023 0.243621 0.228617 0.219937 0.238815</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="58">-9.98637 -9.97919 -9.97839 -9.93746 -9.93581 -9.93240 -9.93203 -9.92061 -9.91124 -9.89825 -9.19433 -9.19022 -7.02046 -7.01634 -7.00626 -7.00571 -7.00214 -7.00161 -0.96459 -0.88090 -0.83475 -0.78363 -0.77162 -0.75164 -0.69676 -0.68341 -0.67222 -0.62309 -0.58919 -0.58269 -0.53684 -0.51962 -0.49510 -0.46233 -0.44920 -0.43850 -0.41381 -0.41028 -0.40149 -0.39026 -0.38525 -0.37749 -0.36986 -0.36258 -0.35958 -0.35658 -0.34049 -0.33613 -0.32777 -0.31265 -0.30375 -0.28658 -0.26785 -0.26552 -0.23814 -0.23747 -0.21858 -0.20814</array>
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                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="188">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="188">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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="188">0.74384 1.22401 0.97480 1.00995 1.09228 0.92279 1.79695 1.78953 1.80087 0.22757 0.22834 0.22784 0.85165 0.75546 0.89527 0.83378 0.70292 0.93985 0.74384 1.22401 0.97477 1.01001 1.09201 0.92142 1.78185 1.80299 1.80253 0.22890 0.22714 0.22771 0.65785 0.92844 0.91641 0.56122 0.94063 0.96870 1.13252 0.85918 0.97252 0.86627 1.31763 1.03671 1.02290 0.44148 0.23778 0.37163 1.15914 0.83111 0.82308 0.75208 0.96780 1.00173 1.15169 0.13748 0.18636 0.46002 1.17439 0.81413 0.76704 0.29294 0.81662 0.93925 0.81683 -0.10828 -0.21616 0.16320 1.17444 0.81398 0.75449 0.42732 0.87232 0.82738 0.86758 -0.03764 0.08534 0.00523 1.17455 0.81402 0.79033 0.27827 0.89583 0.83915 0.74821 0.08136 0.06885 0.16778 1.17430 0.81408 0.74471 0.54852 0.89555 0.92329 0.82120 0.10927 0.18750 0.24014 1.17435 0.81410 0.75289 0.55118 0.92362 0.91954 0.78400 0.06250 0.14432 0.22628 1.17445 0.81395 0.74297 0.65649 0.88964 0.82066 0.83677 -0.02532 -0.10097 0.21730 1.17439 0.81406 0.75449 0.53076 0.91617 0.92244 0.77436 -0.02373 0.10650 0.21119 1.17417 0.81431 0.72167 0.73783 0.90370 0.93698 0.89676 0.18482 0.23752 0.19083 1.17446 0.81409 0.75276 0.52595 0.89293 0.81030 0.86937 0.10110 0.16955 0.14398 1.17443 0.81398 0.73972 0.67426 0.76985 0.92283 0.86168 -0.01956 -0.04345 0.22878 1.17420 0.81434 0.72459 0.71514 0.88297 0.91298 0.93272 0.14720 0.20404 0.22321 0.49464 0.18733 0.51071 0.23697 0.50286 0.17850 0.50278 0.22125 0.51169 0.27019 0.50619 0.26042 0.51024 0.23172 0.51635 0.26758 0.50573 0.26357 0.51094 0.25721 0.50521 0.25707</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="26">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">Cl Cl O N C C C C C C C C C C C H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">-0.017701 -0.010423 -0.258625 -0.470483 0.540039 0.209571 0.141665 -0.458548 -0.352775 -0.025957 -0.180617 -0.798583 -0.254498 -0.122510 -0.731402 0.318029 0.252324 0.318636 0.275974 0.218118 0.233394 0.258033 0.216075 0.230702 0.231842 0.237720</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.78004504e+00 -1.00980243e+00 1.90030933e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">4.5244 -2.5667 0.4830</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.2241</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-102.4260 -101.5545 -103.7494</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-11.8451 3.8090 -0.5558</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.1506 1.0221 -1.1727 -11.8451 3.8090 -0.5558</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">275.1807 38.2007 -31.8621 43.3559 10.7129 -17.2573 61.6649 11.5963 -5.6210 -2.2397</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6935.1970 -1032.3222 -411.5247 -156.8253 350.5797 -110.2688 187.5279 322.8664 200.5704 -1342.3159 -1234.1339 -253.6746 42.1237 127.3562 -25.4483</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">-1474.965937</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">2.566E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.068E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">0.1119794,0.7599212,-0.8719006,-8.8065608,2.8318959,-0.4132432</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C11H11Cl2N1O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.780045 -1.0098024 0.1900309</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-3.79875715"
                        y3="-2.30907634"
                        z3="1.0088456">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000003158 0.000010763 -0.000002023</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000000164 -0.000000168 -0.000000153</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000004689 -0.000042874 0.000011571</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000002737 -0.000022303 0.000040798</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000000759 -0.000028540 -0.000035023</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000047391 -0.000059693 0.000024661</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000003545 0.000064623 -0.000042597</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000023389 0.000039579 -0.000020720</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000007539 0.000026608 0.000028730</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000021360 -0.000014022 0.000012030</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000035918 -0.000008363 -0.000008588</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000033873 -0.000010381 -0.000027079</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000029041 0.000004482 -0.000024319</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000004930 -0.000011764 -0.000007950</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000007298 0.000018995 -0.000001835</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000006571 0.000007061 0.000023898</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000006165 -0.000013946 -0.000001074</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000006443 -0.000002765 -0.000015782</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000034587 0.000018859 -0.000000281</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000017537 0.000005639 0.000014201</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000004129 -0.000002548 0.000010293</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000008270 0.000002103 -0.000003003</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000005514 0.000010032 0.000012538</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000008962 -0.000004431 0.000003776</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000004626 0.000013136 0.000000978</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000001884 -0.000000085 0.000006951</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-5.13615062"
                        y3="0.64530312"
                        z3="0.39375455"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.65528204"
                        y3="1.78531452"
                        z3="-0.88294251"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.83593726"
                        y3="-0.27993506"
                        z3="-0.11933746"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.55367893"
                        y3="-0.01380284"
                        z3="-0.01443915"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.26214374"
                        y3="0.02026305"
                        z3="-0.40418984"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.86674235"
                        y3="0.59738036"
                        z3="-0.48691783"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.39366032"
                        y3="-1.09063697"
                        z3="0.3783475"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.1285957"
                        y3="1.25932433"
                        z3="-0.2810618"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.78038777"
                        y3="-0.89743409"
                        z3="0.50294144"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.52000301"
                        y3="1.43260298"
                        z3="-0.14849215"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.22315624"
                        y3="0.58841998"
                        z3="-1.4277985"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.59070336"
                        y3="-0.86346942"
                        z3="0.58871218"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.35401429"
                        y3="0.36447265"
                        z3="0.24180252"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.93696565"
                        y3="-1.49976413"
                        z3="0.83422383"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.12293482"
                        y3="-1.24458971"
                        z3="0.0608112"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.97527365"
                        y3="-2.08066887"
                        z3="0.59021318"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.48637815"
                        y3="2.08410192"
                        z3="-0.59189342"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.02624761"
                        y3="1.66832181"
                        z3="-1.54364633"/>
                  <atom elementType="H"
                        id="a20"
                        x3="5.27763624"
                        y3="0.44441975"
                        z3="-1.14551354"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.06485698"
                        y3="0.1267695"
                        z3="-2.42176711"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.96827051"
                        y3="2.40940465"
                        z3="-0.35238678"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.82235243"
                        y3="-1.12371596"
                        z3="1.33453962"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.84178717"
                        y3="-2.60246039"
                        z3="0.87593798"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.67705402"
                        y3="-1.25313579"
                        z3="0.05685164"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.34586822"
                        y3="-1.18310905"
                        z3="1.81380419"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">233.0297999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H11Cl2NO/c1-3-7(2)11(15)14-8-4-5-9(12)10(13)6-8/h3-6,14H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,12,13,9,11,8,6,5,14,10,7,2,1,4,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1/rA:26ClClO1NC3C3C3C3C3C3C3CC3C3CHHHHHHHHHHH/rB:;;;s4;;s3s4s6;s5;s5;s1s8;s9;s6;s6;s2s10s11;s13;s4;s8;s9;s12;s12;s12;s11;s13;s15;s15;s15;/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-KIMIK2032</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000239305</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">5-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">72</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C11H11Cl2NO)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-3.79876"
                        y3="-2.30908"
                        z3="1.00885"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-5.13615"
                        y3="0.6453"
                        z3="0.39376"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.65528"
                        y3="1.78532"
                        z3="-0.88294"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.83594"
                        y3="-0.27994"
                        z3="-0.11934"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.55368"
                        y3="-0.0138"
                        z3="-0.01444"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.26214"
                        y3="0.02026"
                        z3="-0.40419"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.86674"
                        y3="0.59738"
                        z3="-0.48692"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.39366"
                        y3="-1.09064"
                        z3="0.37835"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.1286"
                        y3="1.25932"
                        z3="-0.28106"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.78039"
                        y3="-0.89743"
                        z3="0.50294"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.5200"
                        y3="1.4326"
                        z3="-0.14849"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.22316"
                        y3="0.58842"
                        z3="-1.4278"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.5907"
                        y3="-0.86347"
                        z3="0.58871"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.35401"
                        y3="0.36447"
                        z3="0.2418"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.93697"
                        y3="-1.49976"
                        z3="0.83422"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.12294"
                        y3="-1.24459"
                        z3="0.06081"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.97527"
                        y3="-2.08067"
                        z3="0.59021"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.48638"
                        y3="2.0841"
                        z3="-0.59189"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.02625"
                        y3="1.66832"
                        z3="-1.54365"/>
                  <atom elementType="H"
                        id="a20"
                        x3="5.27764"
                        y3="0.44442"
                        z3="-1.14551"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.06486"
                        y3="0.12677"
                        z3="-2.42177"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.96827"
                        y3="2.40941"
                        z3="-0.35239"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.82235"
                        y3="-1.12372"
                        z3="1.33454"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.84179"
                        y3="-2.60246"
                        z3="0.87594"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.67705"
                        y3="-1.25314"
                        z3="0.05685"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.34587"
                        y3="-1.18311"
                        z3="1.8138"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
               </bondArray>
               <formula concise="C11H11Cl2NO"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">233.0297999999999</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/C11H11Cl2NO/c1-3-7(2)11(15)14-8-4-5-9(12)10(13)6-8/h3-6,14H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,12,13,9,11,8,6,5,14,10,7,2,1,4,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1/rA:26ClClO1NC3C3C3C3C3C3C3CC3C3CHHHHHHHHHHH/rB:;;;s4;;s3s4s6;s5;s5;s1s8;s9;s6;s6;s2s10s11;s13;s4;s8;s9;s12;s12;s12;s11;s13;s15;s15;s15;/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-9044.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=000239305-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000239305</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">35 35 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">3 3 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000107 0.000034 0.033809 0.010136</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">-2.286297e-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">1093.0159031519</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">188</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">428</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">188</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">63</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">63</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-3.798757"
                                 y3="-2.309076"
                                 z3="1.008846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-5.136151"
                                 y3="0.645303"
                                 z3="0.393755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.655282"
                                 y3="1.785315"
                                 z3="-0.882943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.835937"
                                 y3="-0.279935"
                                 z3="-0.119337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.553679"
                                 y3="-0.013803"
                                 z3="-0.014439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.262144"
                                 y3="0.020263"
                                 z3="-0.40419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.866742"
                                 y3="0.59738"
                                 z3="-0.486918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.39366"
                                 y3="-1.090637"
                                 z3="0.378347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.128596"
                                 y3="1.259324"
                                 z3="-0.281062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.780388"
                                 y3="-0.897434"
                                 z3="0.502941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.520003"
                                 y3="1.432603"
                                 z3="-0.148492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.223156"
                                 y3="0.58842"
                                 z3="-1.427799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.590703"
                                 y3="-0.863469"
                                 z3="0.588712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.354014"
                                 y3="0.364473"
                                 z3="0.241803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.936966"
                                 y3="-1.499764"
                                 z3="0.834224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.122935"
                                 y3="-1.24459"
                                 z3="0.060811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.975274"
                                 y3="-2.080669"
                                 z3="0.590213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.486378"
                                 y3="2.084102"
                                 z3="-0.591893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.026248"
                                 y3="1.668322"
                                 z3="-1.543646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="5.277636"
                                 y3="0.44442"
                                 z3="-1.145514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.064857"
                                 y3="0.12677"
                                 z3="-2.421767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.968271"
                                 y3="2.409405"
                                 z3="-0.352387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.822352"
                                 y3="-1.123716"
                                 z3="1.33454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.841787"
                                 y3="-2.60246"
                                 z3="0.875938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.677054"
                                 y3="-1.253136"
                                 z3="0.056852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.345868"
                                 y3="-1.183109"
                                 z3="1.813804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                        </bondArray>
                        <formula concise="C11H11Cl2NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">233.0297999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H11Cl2NO/c1-3-7(2)11(15)14-8-4-5-9(12)10(13)6-8/h3-6,14H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,12,13,9,11,8,6,5,14,10,7,2,1,4,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1/rA:26ClClO1NC3C3C3C3C3C3C3CC3C3CHHHHHHHHHHH/rB:;;;s4;;s3s4s6;s5;s5;s1s8;s9;s6;s6;s2s10s11;s13;s4;s8;s9;s12;s12;s12;s11;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 3.300805 0.000000 7.077390 7.003795 0.000000 5.183686 6.065077 2.349399 0.000000 4.104378 4.647590 2.978361 1.418754 0.000000 7.568277 8.459241 2.434465 2.461248 3.835827 0.000000 6.540847 7.058214 1.269937 1.402625 2.540712 1.512301 0.000000 2.768865 4.125526 4.376985 2.424052 1.421063 4.850049 3.772043 0.000000 4.639731 4.110097 2.896360 2.500972 1.422136 4.563883 3.074507 2.455076 0.000000 1.812663 2.818081 5.365910 3.721067 2.450861 6.178774 4.980975 1.405655 2.827487 0.000000 4.120049 2.785337 4.254037 3.767754 2.444686 5.957626 4.478355 2.812996 1.408408 2.433359 0.000000 8.870390 9.535089 2.885031 3.733546 5.017809 1.514636 2.537326 6.134331 5.514197 7.415197 6.915162 0.000000 7.541247 8.858464 3.595508 2.903546 4.273362 1.369229 2.502619 4.993970 5.247336 6.371759 6.569334 2.564039 0.000000 2.816738 1.810516 5.326997 4.254571 2.837363 6.656526 5.276511 2.445195 2.454920 1.410549 1.410250 7.762166 7.060969 0.000000 8.774870 10.308395 4.950743 4.383572 5.751130 2.578600 3.945846 6.360191 6.756291 7.747910 8.072849 3.160188 1.509163 8.518609 0.000000 5.123959 6.546656 3.217824 1.022438 2.081234 2.528299 2.060609 2.541216 3.384650 3.943593 4.525723 3.897083 2.552217 4.760768 3.900015 0.000000 2.863473 4.978194 4.902637 2.650771 2.194375 4.833059 4.050829 1.095490 3.455167 2.160115 3.908318 6.182239 4.725434 3.429069 5.945719 2.319865 0.000000 5.730116 4.966088 2.181901 2.749636 2.176968 4.283233 2.785415 3.441438 1.090559 3.917997 2.180983 5.011538 5.167649 3.446086 6.655116 3.754477 4.356801 0.000000 9.141423 9.420703 2.464081 4.000306 5.113096 2.144368 2.631930 6.378191 5.322952 7.556581 6.697419 1.103803 3.338655 7.704292 4.064535 4.414585 6.604810 4.630605 0.000000 9.726454 10.528849 3.871484 4.615888 5.957645 2.188990 3.477261 7.013183 6.515455 8.333650 7.922988 1.101067 2.750247 8.742793 2.795580 4.644299 6.963311 6.018215 1.795109 0.000000 8.918457 9.636109 3.305269 3.986542 5.210169 2.174008 2.965944 6.254449 5.730380 7.514006 7.087550 1.107317 3.204431 7.886112 3.742681 4.086408 6.272777 5.281413 1.774534 1.789010 0.000000 4.980635 2.892834 4.695553 4.664639 3.437499 6.672987 5.165161 3.906874 2.170755 3.420829 1.093919 7.495940 7.390366 2.164164 8.898450 5.500943 5.002129 2.514553 7.133835 8.513824 7.678388 0.000000 6.734259 8.206843 3.839498 2.602224 3.801215 2.127272 2.681990 4.323211 4.888664 5.668638 6.105318 3.538952 1.101976 6.446416 2.205294 2.127208 3.986445 4.994891 4.186741 3.825982 4.149383 6.989992 0.000000 8.646545 10.504271 5.700881 4.736194 6.050204 3.318535 4.576816 6.435371 7.203992 7.819450 8.457372 3.983921 2.161435 8.739335 1.107582 4.042042 5.847401 7.246222 4.975849 3.682351 4.350537 9.360800 2.544625 0.000000 9.581873 10.983760 5.127382 4.941111 6.353193 2.768735 4.270664 7.079884 7.262473 8.476665 8.628274 2.776569 2.188053 9.176658 1.101301 4.554129 6.724786 7.038886 3.717751 2.118234 3.262954 9.398049 3.130265 1.785847 0.000000 9.248780 10.734633 5.450175 4.989212 6.286048 3.272538 4.535171 6.891322 7.229981 8.236262 8.518479 3.860931 2.164168 8.975196 1.107722 4.572737 6.500740 7.104727 4.598318 3.378027 4.614849 9.312542 2.569310 1.774330 1.789265 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C11H11Cl2NO</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="-3.390292"
                                 y3="2.134041"
                                 z3="0.282126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-4.588207"
                                 y3="-0.901275"
                                 z3="-0.21504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.321017"
                                 y3="-2.033821"
                                 z3="-0.033044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.380684"
                                 y3="0.111586"
                                 z3="0.147748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.005525"
                                 y3="-0.176453"
                                 z3="0.056533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.829767"
                                 y3="-0.127764"
                                 z3="0.098261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.463653"
                                 y3="-0.775102"
                                 z3="0.05653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.906012"
                                 y3="0.914955"
                                 z3="0.188335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.520192"
                                 y3="-1.484983"
                                 z3="-0.15639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.293062"
                                 y3="0.701773"
                                 z3="0.107643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.913163"
                                 y3="-1.677033"
                                 z3="-0.236151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.898999"
                                 y3="-0.991062"
                                 z3="0.735113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.038801"
                                 y3="1.091884"
                                 z3="-0.487872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.807253"
                                 y3="-0.59423"
                                 z3="-0.105976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="5.338823"
                                 y3="1.854188"
                                 z3="-0.567919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.624886"
                                 y3="1.085473"
                                 z3="0.340853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.534773"
                                 y3="1.932542"
                                 z3="0.352034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.16934"
                                 y3="-2.324895"
                                 z3="-0.24811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.741087"
                                 y3="-2.040196"
                                 z3="0.430542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="5.917367"
                                 y3="-0.684321"
                                 z3="0.450182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.826064"
                                 y3="-0.965036"
                                 z3="1.839719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.315234"
                                 y3="-2.681172"
                                 z3="-0.399563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.195756"
                                 y3="1.57556"
                                 z3="-1.007182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.212701"
                                 y3="2.877515"
                                 z3="-0.163402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.156455"
                                 y3="1.368975"
                                 z3="-0.012124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.658899"
                                 y3="1.970971"
                                 z3="-1.62194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                        </bondArray>
                        <formula concise="C11H11Cl2NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">233.0297999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H11Cl2NO/c1-3-7(2)11(15)14-8-4-5-9(12)10(13)6-8/h3-6,14H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,12,13,9,11,8,6,5,14,10,7,2,1,4,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1/rA:26ClClO1NC3C3C3C3C3C3C3CC3C3CHHHHHHHHHHH/rB:;;;s4;;s3s4s6;s5;s5;s1s8;s9;s6;s6;s2s10s11;s13;s4;s8;s9;s12;s12;s12;s11;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0600144 0.1831761 0.1589034</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= 7260 NPrTT= 35857 LenC2= 6188 LenP2D= 19926.</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= 188 RedAO= T EigKep= 5.01D-04 NBF= 188</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188</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= 178 179 179 179 179 MxSgAt= 26 MxSgA2= 26.</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">-1474.64484561071</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1473.91503474750</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.729810863209</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1474.58135392720</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.666319179704</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1474.91512650025</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.333772573041</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1474.94069746685</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.025570966604</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1474.96304404524</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.022346578393</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1474.96528537496</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002241329718</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1474.96576655348</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000481178517</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1474.96582663858</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000060085097</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1474.96583846794</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011829361</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1474.96584173163</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003263691</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1474.96593135265</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000089621025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1474.96593091990</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000432749</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1474.96593153058</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000610679</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1474.96593162890</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000098318</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1474.96593166916</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000040263</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1474.96593167234</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003175</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1474.96593167243</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000094</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1474.96593167243</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000002</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">-1474.96593167</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.469615048112e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.663837696741e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.626240813805e+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=161326999.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      127198 IEndB=      127198 NGot=   939524096 MDV=   781572638</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   781572638 LenY=   781536853</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=  17766 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=    26.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     27 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=11111111111111111111111111</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= 939523644 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=161207696.</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= 17766 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 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 0 Test12= 9.72D-15 1.23D-09 XBig12= 4.74D+02 1.47D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 78 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 1 Test12= 9.72D-15 1.23D-09 XBig12= 1.29D+02 2.54D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 2 Test12= 9.72D-15 1.23D-09 XBig12= 5.67D-01 1.33D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 3 Test12= 9.72D-15 1.23D-09 XBig12= 1.07D-03 4.29D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">59 vectors produced by pass 4 Test12= 9.72D-15 1.23D-09 XBig12= 1.47D-07 4.44D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">10 vectors produced by pass 5 Test12= 9.72D-15 1.23D-09 XBig12= 1.06D-11 4.01D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 9.72D-15 1.23D-09 XBig12= 1.59D-15 4.29D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.49D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 383 with 81 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 160.64 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">249.440 4.096 158.342 0.243 -1.968 74.145</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">393.135 -4.549 345.128 -0.164 -3.594 117.093</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">PT1196.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon Feb  5 03:27:07 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="63">-100.71540 -100.71132 -18.75138 -14.05868 -10.01960 -9.98638 -9.97920 -9.97841 -9.93747 -9.93580 -9.93241 -9.93202 -9.92062 -9.91123 -9.89825 -9.19434 -9.19023 -7.02046 -7.01635 -7.00627 -7.00572 -7.00215 -7.00162 -0.96459 -0.88090 -0.83476 -0.78363 -0.77163 -0.75164 -0.69677 -0.68341 -0.67222 -0.62309 -0.58919 -0.58269 -0.53685 -0.51962 -0.49510 -0.46233 -0.44920 -0.43850 -0.41381 -0.41028 -0.40150 -0.39026 -0.38525 -0.37749 -0.36986 -0.36258 -0.35958 -0.35658 -0.34050 -0.33613 -0.32777 -0.31266 -0.30376 -0.28658 -0.26786 -0.26553 -0.23814 -0.23748 -0.21859 -0.20815</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="125">-0.08535 -0.06124 -0.04886 -0.04328 0.00979 0.01164 0.04227 0.07933 0.08267 0.09906 0.10658 0.11237 0.12661 0.13522 0.13615 0.14263 0.15179 0.15466 0.15822 0.17418 0.19090 0.19395 0.21379 0.22157 0.22706 0.23741 0.24740 0.25237 0.26401 0.27015 0.27454 0.28733 0.30099 0.30876 0.31490 0.31628 0.32920 0.33316 0.34200 0.34923 0.35619 0.36108 0.36372 0.38217 0.38375 0.39191 0.39554 0.40070 0.41751 0.42476 0.45043 0.45962 0.46559 0.48270 0.48813 0.49143 0.50789 0.51884 0.54580 0.57216 0.57501 0.59094 0.59757 0.60956 0.64718 0.65877 0.67837 0.68713 0.70501 0.71407 0.72539 0.74340 0.79011 0.80373 0.83022 0.85950 0.88111 0.88560 0.90181 0.91323 0.92818 0.94706 0.95527 0.96627 1.01644 1.02110 1.03189 1.04237 1.05511 1.08572 1.12022 1.13123 1.14001 1.17076 1.21343 1.26471 1.29274 1.30832 1.31906 1.38722 1.44301 1.70169 5.84823 5.85101 5.88515 5.89046 5.91318 5.95000 8.74140 8.89914 22.23994 22.35280 22.50945 22.53939 22.55311 22.59794 22.61599 22.62457 22.66969 22.70195 22.75611 31.48598 41.54866 217.63725 217.81223</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="26">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="26">Cl Cl O N C C C C C C C C C C C H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="26">-0.017715 -0.010435 -0.258605 -0.470384 0.539732 0.209607 0.141623 -0.458377 -0.352765 -0.025892 -0.180589 -0.798554 -0.254413 -0.122496 -0.731433 0.317998 0.252278 0.318636 0.275954 0.218103 0.233379 0.258035 0.216046 0.230697 0.231851 0.237718</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="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="15">Cl Cl O N C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">-0.017715 -0.010435 -0.258605 -0.152386 0.539732 0.209607 0.141623 -0.206099 -0.034128 -0.025892 0.077445 -0.071118 -0.038367 -0.122496 -0.031166</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.72767832e+00 1.11009146e+00 8.37813641e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.49440035e+02 4.09628747e+00 1.58341983e+02 2.43188255e-01 -1.96788686e+00 7.41450958e+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">-4.4977 -2.5310 -0.0017 -0.0015 0.0006 4.4278 31.3060 41.0717 75.1183</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="72">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="72">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="72">31.2640 41.0651 75.1126 81.7713 98.4735 104.3164 116.6883 167.4867 179.3113 180.9983 230.0360 237.6993 292.9021 323.9864 345.9172 367.0965 396.6635 433.2202 441.0607 467.2352 513.4844 576.8295 617.8450 653.3498 654.9841 690.5347 697.4251 709.5914 835.9566 843.5890 849.9978 861.3653 879.7449 952.7469 979.5382 995.7118 1012.4134 1038.9997 1048.8792 1094.9623 1121.3060 1131.1700 1144.5947 1237.1019 1247.6137 1281.6366 1344.2605 1356.8561 1390.4345 1395.2392 1399.9351 1455.0425 1462.6738 1465.9317 1469.1140 1480.6771 1491.0888 1573.6757 1595.3500 1603.3451 1663.0266 2972.5799 2984.2391 3040.8310 3067.4738 3072.3475 3106.6778 3114.7493 3144.6087 3165.5418 3201.7764 3530.2003</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="72">5.3109 4.5217 3.7853 3.2814 1.1859 1.1534 5.1977 5.8165 10.6930 5.6382 6.7782 5.1873 4.7827 3.2981 4.4576 7.0373 3.9415 6.0806 3.2215 6.3038 4.5166 4.2104 3.6564 1.2679 6.2943 3.1000 4.6823 4.2792 1.3284 2.4160 4.2071 1.6479 1.9515 2.0404 1.3112 5.2110 1.7356 1.4867 1.5352 2.5176 2.3287 2.5851 1.3579 1.4889 2.6865 2.0455 3.1534 1.5238 2.7161 1.8215 1.2171 1.0650 1.0517 2.8392 1.0526 1.0866 2.3427 7.9661 4.0157 6.9922 6.1153 1.0390 1.0406 1.0963 1.0929 1.0886 1.0977 1.0977 1.0922 1.0912 1.0953 1.0761</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="72">0.0031 0.0045 0.0126 0.0129 0.0068 0.0074 0.0417 0.0961 0.2026 0.1088 0.2113 0.1727 0.2418 0.2040 0.3143 0.5587 0.3654 0.6724 0.3692 0.8108 0.7016 0.8254 0.8224 0.3189 1.5910 0.8709 1.3419 1.2695 0.5470 1.0130 1.7909 0.7204 0.8899 1.0912 0.7412 3.0439 1.0481 0.9456 0.9951 1.7784 1.7251 1.9489 1.0482 1.3425 2.4637 1.9796 3.3574 1.6529 3.0938 2.0892 1.4053 1.3284 1.3257 3.5949 1.3386 1.4036 3.0688 11.6232 6.0217 10.5906 9.9647 5.4092 5.4601 5.9727 6.0587 6.0543 6.2422 6.2747 6.3632 6.4426 6.6156 7.9012</array>
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                        y3="-2.309076"
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000029759 0.000014720 0.000024451</array>
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000106795 -0.000071842 0.000039902</array>
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.51" size="3">0.000013181 -0.000012663 0.000013311</array>
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                  </atom>
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                        id="a2"
                        x3="-5.136151"
                        y3="0.645303"
                        z3="0.393755"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.655282"
                        y3="1.785315"
                        z3="-0.882943"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.835937"
                        y3="-0.279935"
                        z3="-0.119337"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.553679"
                        y3="-0.013803"
                        z3="-0.014439"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.262144"
                        y3="0.020263"
                        z3="-0.40419"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.866742"
                        y3="0.59738"
                        z3="-0.486918"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.39366"
                        y3="-1.090637"
                        z3="0.378347"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.128596"
                        y3="1.259324"
                        z3="-0.281062"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.780388"
                        y3="-0.897434"
                        z3="0.502941"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.520003"
                        y3="1.432603"
                        z3="-0.148492"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.223156"
                        y3="0.58842"
                        z3="-1.427799"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.590703"
                        y3="-0.863469"
                        z3="0.588712"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.354014"
                        y3="0.364473"
                        z3="0.241803"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.936966"
                        y3="-1.499764"
                        z3="0.834224"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.122935"
                        y3="-1.24459"
                        z3="0.060811"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.975274"
                        y3="-2.080669"
                        z3="0.590213"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.486378"
                        y3="2.084102"
                        z3="-0.591893"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.026248"
                        y3="1.668322"
                        z3="-1.543646"/>
                  <atom elementType="H"
                        id="a20"
                        x3="5.277636"
                        y3="0.44442"
                        z3="-1.145514"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.064857"
                        y3="0.12677"
                        z3="-2.421767"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.968271"
                        y3="2.409405"
                        z3="-0.352387"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.822352"
                        y3="-1.123716"
                        z3="1.33454"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.841787"
                        y3="-2.60246"
                        z3="0.875938"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.677054"
                        y3="-1.253136"
                        z3="0.056852"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.345868"
                        y3="-1.183109"
                        z3="1.813804"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">233.0297999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H11Cl2NO/c1-3-7(2)11(15)14-8-4-5-9(12)10(13)6-8/h3-6,14H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,12,13,9,11,8,6,5,14,10,7,2,1,4,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1/rA:26ClClO1NC3C3C3C3C3C3C3CC3C3CHHHHHHHHHHH/rB:;;;s4;;s3s4s6;s5;s5;s1s8;s9;s6;s6;s2s10s11;s13;s4;s8;s9;s12;s12;s12;s11;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
