<?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-KIMIK2033</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000228463</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">6-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-5.23738"
                        y3="-0.96762"
                        z3="-0.03677"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.4008"
                        y3="-1.4733"
                        z3="-0.97825"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.66531"
                        y3="-0.59903"
                        z3="0.64942"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.34885"
                        y3="1.00054"
                        z3="-0.01559"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.37825"
                        y3="0.13387"
                        z3="-0.04255"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.98273"
                        y3="0.47752"
                        z3="-0.01838"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.03645"
                        y3="1.41221"
                        z3="0.06435"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.24855"
                        y3="-0.90394"
                        z3="-0.10744"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.35597"
                        y3="0.95901"
                        z3="0.05761"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.56872"
                        y3="-1.34783"
                        z3="-0.11247"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.60579"
                        y3="-0.4124"
                        z3="-0.0299"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.61984"
                        y3="0.54374"
                        z3="-0.00069"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.15198"
                        y3="1.93562"
                        z3="0.09103"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.66297"
                        y3="-0.52582"
                        z3="-0.02298"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.83741"
                        y3="2.47925"
                        z3="0.13309"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.42476"
                        y3="-1.61954"
                        z3="-0.17441"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.47661"
                        y3="2.01489"
                        z3="0.03349"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.18201"
                        y3="1.66894"
                        z3="0.12057"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.79124"
                        y3="-2.41425"
                        z3="-0.18088"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.23032"
                        y3="1.94679"
                        z3="0.33073"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.66413"
                        y3="2.51288"
                        z3="0.88915"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.03046"
                        y3="2.4768"
                        z3="-0.8586"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.0917"
                        y3="-2.1932"
                        z3="-0.99385"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
               </bondArray>
               <formula concise="C9H9ClN2O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">203.5614999999999</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/C9H9ClN2O2/c1-6(9(13)14)11-12-8-4-2-7(10)3-5-8/h2-5,12-13H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,9,10,7,8,12,11,6,14,1,5,4,2,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,14.1/rA:23ClOO1NN2C3C3C3C3C3C3C3CC3HHHHHHHHH/rB:;;;s4;s4;s6;s6;s7;s8;s1s9s10;s5;s12;s2s3s12;s7;s8;s4;s9;s10;s13;s13;s13;s2;/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-8666.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=000228463.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">000228463</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">35 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="23">34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">3 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="23">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="23">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="23">1 2 2 3 4 4 4 5 6 6 7 7 8 8 9 9 10 10 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="23">11 14 23 14 5 6 17 12 7 8 9 15 10 16 11 18 11 19 13 14 20 21 22</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="23">1.7235 1.3708 0.9979 1.2092 1.3459 1.4306 1.0235 1.3082 1.411 1.4096 1.3952 1.0876 1.3928 1.0933 1.3967 1.091 1.3991 1.0915 1.493 1.4942 1.1047 1.0992 1.0997</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="23">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="35">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">14 5 5 6 4 4 4 7 6 6 9 6 6 10 7 7 11 8 8 11 1 1 9 5 5 13 12 12 12 20 20 21 2 2 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">2 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="35">23 6 17 17 12 7 8 8 9 15 15 10 16 16 11 18 18 11 19 19 9 10 10 13 14 14 20 21 22 21 22 22 3 12 12</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="35">112.1552 118.4528 122.9317 118.5922 121.5683 116.9245 122.2711 120.8033 119.3961 121.1279 119.476 119.426 120.2165 120.3573 119.2353 120.2932 120.4715 119.2952 120.3196 120.3852 119.0702 119.0858 121.844 129.2249 115.9664 114.799 111.7578 112.0875 111.4902 105.6865 106.8726 108.6336 120.2788 111.8175 127.8605</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="44">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">23 23 6 17 5 5 17 17 4 4 4 4 8 8 4 4 7 7 6 6 15 15 6 6 16 16 7 7 18 18 8 8 19 19 5 5 5 14 14 14 5 5 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">2 2 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="44">14 14 5 5 6 6 6 6 12 12 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="44">3 12 12 12 7 8 7 8 13 14 9 15 9 15 10 16 10 16 11 18 11 18 11 19 11 19 1 10 1 10 1 9 1 9 20 21 22 20 21 22 2 3 2 3</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="44">2.5475 -179.6593 -177.8909 0.3276 177.5384 -2.848 -0.7587 178.8549 0.5751 179.3691 179.6206 -0.3706 0.001 -179.9902 -179.65 0.2004 -0.0512 179.7993 0.053 -179.9787 -179.9557 0.0127 0.0461 -180.0 -179.8041 0.1498 179.9579 -0.0587 -0.0104 179.973 179.9919 0.0085 0.038 -179.9454 167.399 48.966 -73.0634 -11.4066 -129.8397 108.131 45.683 -136.7309 -135.3461 42.2399</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">112</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">138</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">23</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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= 5671 NPrTT= 28761 LenC2= 4960 LenP2D= 16610.</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= 166 RedAO= T EigKep= 6.12D-04 NBF= 166</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166</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 11 out of a maximum of 112</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="63">0.00184 0.00581 0.01253 0.01302 0.01542 0.01762 0.01975 0.02042 0.02072 0.02089 0.02109 0.02117 0.02131 0.02142 0.02149 0.02194 0.04613 0.06249 0.07181 0.07330 0.14522 0.15993 0.16000 0.16001 0.16006 0.16036 0.16078 0.16147 0.16433 0.20310 0.22006 0.22137 0.23516 0.24389 0.24757 0.25001 0.25002 0.25234 0.27036 0.27063 0.29951 0.33167 0.33214 0.33812 0.33930 0.34440 0.34577 0.34658 0.34740 0.35138 0.40877 0.41116 0.41744 0.43837 0.44632 0.45603 0.46205 0.47767 0.48551 0.51718 0.55810 0.66275 0.95797</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.71481561D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00093185 0.00000061</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000032 0.00000007</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="102">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="102">3.44558 2.64418 1.88081 2.38482 2.56290 2.67657 1.94594 2.51180 2.68044 2.68166 2.66545 2.07287 2.66192 2.06463 2.66137 2.06660 2.66472 2.06690 2.86165 2.79692 2.07879 2.09591 2.09597 1.87841 2.09899 2.12032 2.06387 2.07055 2.07346 2.11138 2.09834 2.09640 2.10365 2.08314 2.08790 2.07892 2.11636 2.07683 2.10260 2.10375 2.08588 2.09799 2.09932 2.08044 2.08173 2.12102 2.18372 2.04931 2.05016 1.90774 1.94980 1.95014 1.88429 1.88454 1.88503 2.12147 2.00051 2.16120 -0.00087 3.14120 3.13998 -0.00127 -3.13787 0.00394 0.00339 -3.13798 -0.00070 -3.14124 -3.14105 0.00044 0.00032 -3.14138 3.14118 -0.00070 -0.00018 3.14112 -0.00006 -3.14149 -3.14155 0.00021 -0.00022 3.14115 -3.14151 -0.00014 -3.14150 -0.00035 -0.00007 3.14108 -3.14155 0.00049 0.00027 -3.14088 -3.13128 1.06761 -1.04645 0.00926 -2.07503 2.09409 -0.00365 3.13844 3.13891 -0.00219</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="102">0.00019 -0.00002 0.00002 0.00005 0.00002 -0.00002 -0.00001 -0.00012 0.00000 0.00000 0.00003 0.00000 0.00001 0.00000 -0.00006 -0.00002 -0.00004 -0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00003 -0.00001 -0.00004 0.00000 0.00004 -0.00021 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00002 0.00003 -0.00004 0.00002 0.00002 -0.00004 -0.00004 0.00008 0.00001 -0.00004 0.00003 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00001 -0.00006 0.00004 0.00002 0.00001 -0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00002 -0.00001 0.00002 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="102">0.00045 0.00011 0.00003 0.00012 0.00015 -0.00016 0.00000 0.00011 0.00003 0.00009 -0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00000 -0.00003 0.00001 0.00013 -0.00008 -0.00002 0.00002 -0.00003 -0.00001 0.00003 -0.00014 0.00012 -0.00017 0.00007 0.00002 -0.00009 0.00006 -0.00002 -0.00004 0.00004 -0.00004 -0.00001 -0.00003 0.00001 0.00002 -0.00002 -0.00001 0.00003 -0.00003 -0.00001 0.00004 0.00007 -0.00009 0.00003 -0.00012 0.00009 -0.00013 -0.00010 0.00032 -0.00005 -0.00002 0.00004 -0.00002 0.00142 0.00131 0.00040 0.00043 -0.00037 -0.00035 -0.00040 -0.00037 0.00038 0.00002 0.00000 -0.00002 -0.00003 -0.00005 -0.00003 -0.00004 -0.00001 -0.00002 0.00004 0.00001 0.00006 0.00003 0.00003 0.00000 0.00004 0.00000 -0.00002 -0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00002 0.00002 -0.00122 -0.00107 -0.00098 -0.00087 -0.00072 -0.00063 0.00165 0.00153 0.00132 0.00121</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="102">0.00049 -0.00008 0.00001 0.00005 0.00002 0.00001 -0.00002 -0.00016 0.00000 -0.00003 0.00008 -0.00002 0.00003 0.00001 -0.00013 -0.00005 -0.00009 -0.00005 -0.00012 -0.00002 0.00004 -0.00003 -0.00007 -0.00022 -0.00015 0.00000 0.00015 -0.00067 -0.00007 0.00001 0.00006 0.00000 -0.00003 0.00004 0.00001 -0.00001 0.00000 -0.00020 0.00006 0.00013 -0.00020 0.00008 0.00012 -0.00015 -0.00018 0.00033 -0.00002 -0.00004 0.00006 0.00000 -0.00011 0.00004 -0.00001 -0.00006 0.00014 -0.00024 0.00022 0.00002 -0.00077 -0.00115 0.00006 0.00022 -0.00072 -0.00070 -0.00087 -0.00084 0.00004 0.00005 -0.00006 -0.00009 -0.00008 -0.00011 0.00002 0.00008 0.00004 0.00010 0.00005 0.00004 0.00008 0.00007 0.00003 -0.00004 -0.00003 -0.00010 0.00003 0.00003 0.00004 0.00004 -0.00007 -0.00007 0.00000 0.00000 0.00140 0.00148 0.00135 0.00139 0.00147 0.00134 -0.00040 -0.00079 -0.00039 -0.00079</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="102">0.00094 0.00003 0.00004 0.00018 0.00017 -0.00016 -0.00002 -0.00004 0.00002 0.00006 0.00006 0.00000 0.00002 0.00001 -0.00014 -0.00005 -0.00012 -0.00005 0.00001 -0.00009 0.00002 0.00000 -0.00009 -0.00024 -0.00012 -0.00014 0.00026 -0.00084 0.00000 0.00004 -0.00003 0.00006 -0.00005 -0.00001 0.00006 -0.00005 -0.00001 -0.00023 0.00007 0.00016 -0.00022 0.00007 0.00015 -0.00018 -0.00018 0.00036 0.00004 -0.00013 0.00008 -0.00012 -0.00002 -0.00010 -0.00011 0.00027 0.00009 -0.00026 0.00026 0.00000 0.00065 0.00015 0.00046 0.00064 -0.00109 -0.00104 -0.00126 -0.00122 0.00041 0.00007 -0.00006 -0.00011 -0.00011 -0.00016 -0.00001 0.00004 0.00003 0.00008 0.00009 0.00005 0.00014 0.00010 0.00006 -0.00004 0.00001 -0.00009 0.00001 0.00001 0.00005 0.00005 -0.00009 -0.00008 0.00002 0.00002 0.00017 0.00041 0.00037 0.00052 0.00075 0.00072 0.00125 0.00074 0.00093 0.00042</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="102">3.44653 2.64421 1.88085 2.38499 2.56307 2.67642 1.94591 2.51176 2.68047 2.68172 2.66552 2.07287 2.66194 2.06464 2.66122 2.06655 2.66460 2.06685 2.86166 2.79682 2.07880 2.09591 2.09588 1.87817 2.09887 2.12018 2.06414 2.06970 2.07346 2.11142 2.09831 2.09646 2.10360 2.08313 2.08796 2.07888 2.11635 2.07660 2.10268 2.10391 2.08566 2.09806 2.09947 2.08025 2.08155 2.12139 2.18377 2.04918 2.05024 1.90762 1.94978 1.95005 1.88418 1.88481 1.88513 2.12121 2.00077 2.16120 -0.00022 3.14135 3.14044 -0.00062 -3.13896 0.00290 0.00212 -3.13920 -0.00028 -3.14117 -3.14111 0.00032 0.00021 -3.14154 3.14117 -0.00066 -0.00015 3.14121 0.00003 -3.14143 -3.14141 0.00031 -0.00015 3.14112 -3.14150 -0.00024 -3.14149 -0.00034 -0.00003 3.14112 3.14155 0.00040 0.00028 -3.14086 -3.13110 1.06802 -1.04608 0.00979 -2.07428 2.09481 -0.00240 3.13918 3.13984 -0.00177</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">0.000209 0.000036 0.003610 0.000932</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">-3.429751e-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="23">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="23">1 2 2 3 4 4 4 5 6 6 7 7 8 8 9 9 10 10 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="23">11 14 23 14 5 6 17 12 7 8 9 15 10 16 11 18 11 19 13 14 20 21 22</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="23">1.8233 1.3992 0.9953 1.262 1.3562 1.4164 1.0297 1.3292 1.4184 1.4191 1.4105 1.0969 1.4086 1.0926 1.4083 1.0936 1.4101 1.0938 1.5143 1.4801 1.1 1.1091 1.1091</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="23">-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="35">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">14 5 5 6 4 4 4 7 6 6 9 6 6 10 7 7 11 8 8 11 1 1 9 5 5 13 12 12 12 20 20 21 2 2 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">2 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="35">23 6 17 17 12 7 8 8 9 15 15 10 16 16 11 18 18 11 19 19 9 10 10 13 14 14 20 21 22 21 22 22 3 12 12</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="35">107.6249 120.2633 121.4855 118.2512 118.6336 118.8004 120.9734 120.2262 120.1147 120.5301 119.3552 119.628 119.1136 121.2583 118.9934 120.4703 120.5362 119.512 120.2058 120.2822 119.2002 119.2742 121.5256 125.118 117.4166 117.4653 109.3056 111.7153 111.735 107.9619 107.9764 108.0045 121.5515 114.6207 123.8278</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="43">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">23 23 6 17 5 5 17 17 4 4 4 4 8 8 4 4 7 7 6 6 15 15 6 6 16 16 7 7 18 18 8 8 19 19 5 5 5 14 14 14 5 5 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">2 2 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="43">14 14 5 5 6 6 6 6 12 12 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="43">3 12 12 12 7 8 7 8 13 14 9 15 9 15 10 16 10 16 11 18 11 18 11 19 11 19 1 10 1 10 1 9 1 9 20 21 22 20 21 22 2 3 2</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="43">-0.05 179.9775 179.9075 -0.0726 -179.7868 0.226 0.194 -179.7932 -0.0399 -179.9798 -179.9688 0.0252 0.0185 -179.9875 179.9765 -0.0399 -0.0105 179.973 -0.0035 -179.9938 -179.9975 0.0121 -0.0123 179.9749 -179.9955 -0.0083 -179.9946 -0.0198 -0.0043 179.9705 180.0026 0.0278 0.0154 -179.9594 -179.4091 61.1695 -59.9572 0.5307 -118.8906 119.9826 -0.209 179.8192 179.8464</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-5.237379"
                                 y3="-0.967616"
                                 z3="-0.036773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.400799"
                                 y3="-1.473303"
                                 z3="-0.978249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.665307"
                                 y3="-0.599033"
                                 z3="0.649423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.348852"
                                 y3="1.000539"
                                 z3="-0.015587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.37825"
                                 y3="0.133872"
                                 z3="-0.042547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.982732"
                                 y3="0.477523"
                                 z3="-0.018382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.036449"
                                 y3="1.412205"
                                 z3="0.064351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.248545"
                                 y3="-0.903939"
                                 z3="-0.107437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.355975"
                                 y3="0.959012"
                                 z3="0.057614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.568716"
                                 y3="-1.347828"
                                 z3="-0.112465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.605793"
                                 y3="-0.412403"
                                 z3="-0.029899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.619841"
                                 y3="0.54374"
                                 z3="-0.000693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.151983"
                                 y3="1.935617"
                                 z3="0.091029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.662967"
                                 y3="-0.525822"
                                 z3="-0.022979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.837411"
                                 y3="2.47925"
                                 z3="0.133092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.424759"
                                 y3="-1.619544"
                                 z3="-0.174407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.476605"
                                 y3="2.014888"
                                 z3="0.033487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.182015"
                                 y3="1.668939"
                                 z3="0.12057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.791237"
                                 y3="-2.414253"
                                 z3="-0.18088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.230316"
                                 y3="1.946788"
                                 z3="0.330728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.664128"
                                 y3="2.512876"
                                 z3="0.889154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.030464"
                                 y3="2.476795"
                                 z3="-0.858602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.0917"
                                 y3="-2.193203"
                                 z3="-0.993849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                        </bondArray>
                        <formula concise="C9H9ClN2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">203.5614999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H9ClN2O2/c1-6(9(13)14)11-12-8-4-2-7(10)3-5-8/h2-5,12-13H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,9,10,7,8,12,11,6,14,1,5,4,2,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,14.1/rA:23ClOO1NN2C3C3C3C3C3C3C3CC3HHHHHHHHH/rB:;;;s4;s4;s6;s6;s7;s8;s1s9s10;s5;s12;s2s3s12;s7;s8;s4;s9;s10;s13;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.8748401 0.2092703 0.1913081</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="111">-0.08081 -0.05141 -0.02978 -0.00210 0.02357 0.03207 0.04364 0.09538 0.09771 0.10437 0.12118 0.13318 0.13740 0.14619 0.15047 0.15414 0.16348 0.18406 0.19804 0.20521 0.21302 0.22216 0.23386 0.24465 0.26270 0.26930 0.28816 0.30012 0.31148 0.31853 0.32262 0.32352 0.33165 0.34764 0.35503 0.35876 0.37007 0.37667 0.37823 0.39494 0.40579 0.41021 0.41713 0.42830 0.44354 0.44728 0.46141 0.47717 0.48089 0.51963 0.53635 0.55373 0.56340 0.57860 0.60151 0.61439 0.62234 0.62718 0.63323 0.63681 0.68452 0.68646 0.70036 0.73000 0.76438 0.77088 0.81064 0.81506 0.82604 0.83954 0.86768 0.88091 0.91410 0.93192 0.94066 0.96765 0.98631 1.02089 1.02905 1.05396 1.07119 1.08753 1.10762 1.14254 1.16754 1.21717 1.24668 1.31623 1.38579 1.44926 1.50383 1.54768 1.68140 5.87231 5.90586 5.90730 8.85098 22.25103 22.34214 22.51206 22.55283 22.55975 22.61630 22.62420 22.68996 22.77258 31.44666 31.53667 41.44812 41.53641 217.76653</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
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                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
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                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="166">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="166">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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   N  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  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="166">0.74381 1.22406 0.97422 1.01013 1.08579 0.92475 1.78529 1.80143 1.80242 0.22812 0.22705 0.22766 0.70827 0.91094 0.91604 0.56746 0.90868 0.96765 1.13233 0.85942 0.95412 0.87205 1.20767 1.06647 1.18738 0.42770 0.27542 0.41570 1.13245 0.85924 0.97328 0.83311 1.08023 1.22325 1.10872 0.24127 0.42377 0.34053 1.15911 0.83112 0.82357 0.75747 0.93934 0.96191 1.20276 0.13149 0.16680 0.46905 1.15979 0.83019 0.89771 0.74682 0.91889 1.12820 0.85732 -0.06020 0.20274 0.25588 1.17439 0.81411 0.77008 0.27785 0.82380 0.93967 0.81353 -0.07932 -0.22434 0.19340 1.17430 0.81414 0.74831 0.52905 0.91627 0.93044 0.79912 0.08914 0.15685 0.26062 1.17432 0.81413 0.75232 0.52783 0.94737 0.91381 0.77904 0.09281 0.11456 0.22876 1.17436 0.81409 0.75371 0.49874 0.93908 0.91486 0.77607 0.08073 -0.00010 0.22374 1.17436 0.81406 0.75325 0.51284 0.91339 0.94437 0.76997 -0.07240 0.13239 0.22868 1.17435 0.81402 0.75307 0.60532 0.80927 0.94364 0.85327 -0.04768 0.01741 0.25512 1.17424 0.81431 0.76151 0.32865 0.86340 0.89721 0.84950 -0.03255 0.08597 0.22469 1.17414 0.81436 0.72377 0.70093 0.94408 0.88331 0.92997 0.27340 0.14584 0.20325 1.17457 0.81390 0.81123 0.21878 0.87139 0.82809 0.77917 0.14084 0.14345 0.11600 0.51801 0.25112 0.50832 0.20366 0.49633 0.21338 0.51362 0.23388 0.51291 0.23202 0.50305 0.21029 0.50960 0.26244 0.50665 0.24746 0.47168 0.15006</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.4411 2.8541 -0.8126</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.0001</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-103.0988 -71.6598 -92.8748</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.1376 -7.0148 2.1516</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-13.8877 17.5513 -3.6637 -2.1376 -7.0148 2.1516</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">95.3522 2.9744 10.5952 50.3818 15.2044 -35.1648 34.8252 2.1673 -1.1084 8.0150</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6320.0723 -656.7299 -153.7115 -296.4046 -216.9706 -224.7589 -15.7885 -6.0408 -36.6403 -932.4700 -1028.9913 -150.0809 45.5247 -25.6615 -57.6574</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="-5.363276"
                                 y3="-0.914865"
                                 z3="-0.138897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.331411"
                                 y3="-1.806417"
                                 z3="-0.370409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.980819"
                                 y3="-0.180321"
                                 z3="-0.186711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.392127"
                                 y3="0.923786"
                                 z3="0.028686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.414525"
                                 y3="0.042384"
                                 z3="-0.102439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.949626"
                                 y3="0.47209"
                                 z3="-0.013836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.994835"
                                 y3="1.421318"
                                 z3="0.121974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.251985"
                                 y3="-0.903351"
                                 z3="-0.188515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.34101"
                                 y3="1.00191"
                                 z3="0.084367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.596605"
                                 y3="-1.321459"
                                 z3="-0.226143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.625073"
                                 y3="-0.366502"
                                 z3="-0.089305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.661047"
                                 y3="0.501827"
                                 z3="-0.059525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.048329"
                                 y3="1.953979"
                                 z3="0.126026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.75589"
                                 y3="-0.48331"
                                 z3="-0.205866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.766807"
                                 y3="2.485738"
                                 z3="0.257019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.432722"
                                 y3="-1.618781"
                                 z3="-0.29171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.563546"
                                 y3="1.930579"
                                 z3="0.160445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.151432"
                                 y3="1.72879"
                                 z3="0.188387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.840418"
                                 y3="-2.379162"
                                 z3="-0.360749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.144697"
                                 y3="2.042691"
                                 z3="0.111491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.685546"
                                 y3="2.354928"
                                 z3="1.094402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.642346"
                                 y3="2.594034"
                                 z3="-0.683726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.143706"
                                 y3="-2.374786"
                                 z3="-0.458266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                        </bondArray>
                        <formula concise="C9H9ClN2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">203.5614999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H9ClN2O2/c1-6(9(13)14)11-12-8-4-2-7(10)3-5-8/h2-5,12-13H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,9,10,7,8,12,11,6,14,1,5,4,2,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,14.1/rA:23ClOO1NN2C3C3C3C3C3C3C3CC3HHHHHHHHH/rB:;;;s4;s4;s6;s6;s7;s8;s1s9s10;s5;s12;s2s3s12;s7;s8;s4;s9;s10;s13;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="276">0.000000 8.743343 0.000000 10.370252 2.323463 0.000000 6.044285 4.031461 4.724568 0.000000 6.845161 2.676626 3.574234 1.356230 0.000000 4.628130 4.862717 5.968727 1.416382 2.404518 0.000000 4.107578 6.247369 7.163817 2.440047 3.684502 1.418429 0.000000 4.111606 4.675055 6.274601 2.467531 2.830565 1.419073 2.460145 0.000000 2.795252 7.253601 8.409756 3.734369 4.854966 2.451341 1.410498 2.840512 0.000000 2.797749 5.949569 7.662969 3.746809 4.238458 2.444264 2.829512 1.408628 2.459390 0.000000 1.823324 7.109504 8.608456 4.220978 5.056175 2.804808 2.428706 2.435076 1.408334 1.410111 0.000000 8.148807 2.423640 2.421331 2.309508 1.329190 3.611084 4.749278 4.159685 6.024572 5.567318 6.345879 0.000000 8.891318 3.803572 2.896128 2.850646 2.525016 4.266052 5.071218 5.172617 6.460017 6.535885 7.068613 1.514319 0.000000 9.129617 1.399239 1.261990 3.653743 2.401883 4.805366 6.066789 5.025490 7.256453 6.407581 7.382807 1.480065 2.559525 0.000000 4.965424 6.693884 7.268784 2.674476 4.027413 2.189961 1.096916 3.456800 2.170177 3.926418 3.421749 4.862303 4.846180 6.287264 0.000000 4.982892 3.769629 5.602376 2.692150 2.491508 2.171668 3.442896 1.092557 3.932886 2.185197 3.435152 3.757964 5.005680 4.340638 4.350627 0.000000 6.581289 4.680600 4.908025 1.029746 2.087714 2.108851 2.608858 3.383649 4.014196 4.551016 4.783668 2.547396 2.485132 4.018968 2.397514 3.714155 0.000000 2.926532 8.294750 9.337206 4.617084 5.823094 3.445541 2.179417 3.934083 1.093599 3.448672 2.178168 6.926526 7.203552 8.220375 2.502822 5.026482 4.719377 0.000000 2.925440 6.198355 8.126311 4.637938 4.902565 3.438761 3.923223 2.175040 3.446791 1.093755 2.177192 6.217470 7.327373 6.865094 5.020112 2.525855 5.516563 4.346904 0.000000 9.960490 3.963495 2.393702 3.916706 3.391287 5.332412 6.170904 6.155756 7.557762 7.541660 8.137189 2.145862 1.100047 2.575377 5.929868 5.875517 3.583239 8.302421 8.280556 0.000000 8.774742 4.458655 3.651988 2.905803 2.897547 4.241196 4.870648 5.269384 6.258610 6.569686 6.973611 2.183147 1.109109 3.300292 4.532303 5.237868 2.356954 6.925112 7.420602 1.786820 0.000000 8.757807 4.465081 3.662311 2.891495 2.890736 4.225359 4.850552 5.257637 6.239020 6.556452 6.956913 2.183416 1.109140 3.307321 4.509695 5.230442 2.339702 6.903959 7.409297 1.787010 1.794653 0.000000 9.623724 0.995281 2.364355 5.019168 3.663025 5.851858 7.240771 5.599229 8.229064 6.826065 8.032637 3.260702 4.503271 1.947252 7.685733 4.641441 5.633517 9.277220 6.984805 4.454069 5.187215 5.195583 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.9585802 0.2032908 0.1843927</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= 161 161 161 161 161 MxSgAt= 23 MxSgA2= 23.</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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= 5671 NPrTT= 28761 LenC2= 4939 LenP2D= 16549.</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= 166 RedAO= T EigKep= 6.65D-04 NBF= 166</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166</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= 159 159 159 160 160 MxSgAt= 23 MxSgA2= 23.</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">-1067.19745573038</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.16642702493</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.031028705441</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.34913210012</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.182705075184</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1066.78042491944</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.568707180677</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.43082145521</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.650396535765</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.47845163059</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.047630175384</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.47977204778</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001320417195</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.47984075760</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000068709811</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.47989956173</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000058804134</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.47990297545</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003413716</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.47988008772</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000022887730</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.47987988244</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000205278</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.47988017504</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000292605</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.47988028199</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000106943</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.47988031963</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000037644</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.47988032044</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000809</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.47988032054</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000103</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.47988032056</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.47988032056</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</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">-1067.47988032</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">1.064067035827e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.296517315551e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.272589216668e+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=98502495.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      103256 IEndB=      103256 NGot=   939524096 MDV=   843350250</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   843350250 LenY=   843322253</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=  13861 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">1.73522583e-01 1.12289169e+00 -3.19714601e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="23">17 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.045323854 -0.015304883 -0.000162586</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012836383 -0.019609946 -0.023287590</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.059627065 0.007907596 0.044574867</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013517635 -0.007175522 0.000954206</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001234129 -0.008503585 -0.003774865</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014665659 0.014724082 0.000243511</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002567043 -0.000956964 -0.000213790</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013652108 -0.004208473 -0.000492523</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004113825 0.007191030 0.000445247</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001416016 -0.004924161 -0.000230979</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022283450 0.006411767 0.000020077</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016763148 -0.007837328 0.001692964</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004112991 0.010993908 0.005389201</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.046925981 0.000530284 -0.028369923</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002148809 0.005612596 0.000415628</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001108090 0.002456856 0.000168542</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000752973 0.004316475 0.000315073</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001992731 0.000792078 0.000112238</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000678391 -0.001433747 -0.000122301</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002196880 -0.003731463 -0.000673837</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004280726 0.005039400 0.003148022</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002208121 0.003809432 -0.004316660</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000956665 0.003900569 0.004165478</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.059627065</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.014405355</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">-1067.49847407778</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.49851355164</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000039473861</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.49851214547</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001406168</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.49854183596</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000029690481</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.49854178800</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000047952</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.49854184794</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000059933</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.49854203356</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000185627</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.49854205434</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000020773</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.49854205473</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000390</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.49854205485</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000123</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.49854205490</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000051</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.49854205492</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</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">-1067.49854205</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">1.063390249579e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.276052227163e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.262679722488e+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=98502495.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      103256 IEndB=      103256 NGot=   939524096 MDV=   843350250</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   843350250 LenY=   843322253</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=  13861 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="166">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="166">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="166">-100.705813 -18.805803 -18.762930 -14.087723 -14.063345 -10.036687 -9.972731 -9.971505 -9.963277 -9.933117 -9.932493 -9.929458 -9.922592 -9.916107 -9.184827 -7.010595 -6.996832 -6.996538 -1.013493 -0.970883 -0.930524 -0.828077 -0.803026 -0.757970 -0.704571 -0.694711 -0.664430 -0.624418 -0.590065 -0.556262 -0.542796 -0.514136 -0.492990 -0.442265 -0.429042 -0.426779 -0.420670 -0.408137 -0.402379 -0.398319 -0.388662 -0.377419 -0.365276 -0.349790 -0.349594 -0.335098 -0.330845 -0.298842 -0.272191 -0.270817 -0.257497 -0.252232 -0.248888 -0.230168 -0.198217 -0.102332 -0.059492 -0.037216 -0.017674 0.015482 0.026774 0.041639 0.085601 0.090753 0.099591 0.109785 0.128549 0.135102 0.142245 0.143080 0.148783 0.162551 0.177479 0.183310 0.194596 0.204322 0.219522 0.232599 0.242532 0.259120 0.263954 0.289506 0.298386 0.308567 0.310136 0.315611 0.322345 0.326674 0.343389 0.350130 0.360200 0.363083 0.372362 0.373564 0.385276 0.397959 0.401507 0.408221 0.419212 0.436703 0.442161 0.452144 0.461758 0.472816 0.501718 0.517845 0.545202 0.550540 0.573367 0.589002 0.600210 0.607095 0.616934 0.618734 0.647424 0.673306 0.685107 0.692829 0.717796 0.752897 0.780789 0.791429 0.791759 0.813972 0.851702 0.859715 0.876898 0.909700 0.926093 0.940858 0.968850 0.988170 1.021900 1.027637 1.045859 1.075179 1.098537 1.113738 1.149573 1.170047 1.216675 1.259741 1.313363 1.393547 1.436436 1.515476 1.596982 1.707005 5.872091 5.903245 5.906549 8.800136 22.243355 22.326445 22.499873 22.551602 22.553596 22.604991 22.619928 22.671526 22.750533 31.444838 31.526459 41.461086 41.537153 217.701603</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1369.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Jan  6 16:56:51 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">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="23">Cl O O N N C C C C C C C C C H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="23">-0.013752 -0.398247 -0.215848 -0.442609 0.062662 0.496827 -0.418248 -0.344938 -0.175290 -0.170909 -0.177789 0.033074 -0.793053 0.102585 0.230867 0.288021 0.290289 0.252504 0.255078 0.286658 0.227961 0.245893 0.378264</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="166">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="166">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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   N  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  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="166">0.74383 1.22402 0.97455 1.01045 1.08763 0.92828 1.78368 1.80135 1.80253 0.22877 0.22741 0.22790 0.68093 0.90560 0.91433 0.59996 0.93343 0.98218 1.13238 0.85935 0.95721 0.88872 1.17122 1.00118 1.26788 0.38577 0.23189 0.50943 1.13254 0.85916 0.97535 0.85952 1.05702 1.28411 1.03053 0.22058 0.45686 0.38830 1.15913 0.83108 0.82611 0.75935 0.94800 0.96797 1.18087 0.12124 0.17885 0.45692 1.15988 0.83009 0.90192 0.78227 0.91096 1.11485 0.84638 -0.04734 0.19039 0.25151 1.17438 0.81414 0.76969 0.27745 0.82398 0.94013 0.81427 -0.07850 -0.20729 0.19060 1.17433 0.81416 0.74777 0.53870 0.90725 0.92355 0.79914 0.08817 0.15179 0.26089 1.17434 0.81413 0.75284 0.54142 0.94083 0.91007 0.77547 0.09306 0.11683 0.22871 1.17439 0.81412 0.75477 0.51396 0.93140 0.91099 0.77252 0.07168 0.00807 0.22418 1.17439 0.81409 0.75431 0.52754 0.90462 0.94252 0.76581 -0.06936 0.12814 0.22965 1.17448 0.81403 0.74911 0.64568 0.76612 0.92961 0.84176 -0.03620 -0.00689 0.25035 1.17431 0.81428 0.76263 0.35629 0.85359 0.89524 0.83910 -0.04396 0.09565 0.23483 1.17416 0.81437 0.72127 0.71528 0.96029 0.86644 0.91788 0.29193 0.13829 0.19156 1.17463 0.81396 0.80648 0.23458 0.88942 0.81579 0.73960 0.11105 0.09964 0.17811 0.51359 0.25885 0.50758 0.19674 0.49323 0.20451 0.51132 0.23369 0.51096 0.23265 0.50134 0.20015 0.50470 0.26244 0.50484 0.26360 0.47450 0.14419</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="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="23">Cl O O N N C C C C C C C C C H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="23">-0.056826 -0.405018 -0.263962 -0.429522 0.059092 0.481151 -0.405751 -0.347711 -0.176105 -0.171714 -0.128048 0.018029 -0.791468 0.136729 0.227560 0.295686 0.302268 0.254989 0.256390 0.298505 0.232852 0.231559 0.381313</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-6.43927085e-02 1.04120052e+00 1.40976478e-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">-0.1637 2.6465 0.3583</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.6756</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-111.2968 -72.8074 -91.0416</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-5.3717 -0.3747 2.2701</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-19.5815 18.9079 0.6736 -5.3717 -0.3747 2.2701</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">58.5414 0.9901 23.4343 49.7950 -4.5197 9.9279 41.6512 0.8304 5.6554 1.7614</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6892.5703 -672.3244 -115.9722 -406.1642 -6.1568 -229.0008 -26.1569 7.5671 -43.3767 -949.8527 -1035.9572 -149.8377 15.8505 -9.2149 -57.3264</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">-1067.4985421</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.718E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">6.483E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-14.5583784,14.0575547,0.5008237,-3.9937029,-0.278615,1.6877708</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C9H9Cl1N2O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.0643927 1.0412005 0.1409765</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="-5.36327563"
                        y3="-0.91486467"
                        z3="-0.13889739">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000179542 -0.000054793 -0.000002190</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000016275 0.000016850 -0.000008797</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000052627 -0.000021300 -0.000017738</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000000735 0.000122875 0.000016405</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000100137 -0.000143797 -0.000004368</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000031945 -0.000031785 -0.000002040</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000031444 -0.000002888 0.000007411</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000005090 0.000031551 -0.000006717</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000126328 -0.000021244 -0.000004221</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000089454 -0.000058919 0.000005096</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000334640 0.000119654 0.000014727</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000123763 0.000095388 -0.000023980</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000034545 0.000019704 -0.000020259</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000104361 -0.000030330 0.000057688</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000004521 -0.000003843 -0.000000101</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000001578 -0.000001275 0.000007043</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000017881 -0.000006861 -0.000029320</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000017268 -0.000005011 -0.000003547</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000005771 0.000015753 0.000006888</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000010338 0.000001547 0.000003926</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000014529 -0.000003361 -0.000004423</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000006461 -0.000029119 0.000011081</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000018405 -0.000008795 -0.000002563</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="3.33141129"
                        y3="-1.80641716"
                        z3="-0.37040926"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.98081881"
                        y3="-0.18032126"
                        z3="-0.1867111"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.39212679"
                        y3="0.92378579"
                        z3="0.028686"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.41452494"
                        y3="0.04238438"
                        z3="-0.10243915"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.94962604"
                        y3="0.47208953"
                        z3="-0.01383602"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.99483497"
                        y3="1.42131809"
                        z3="0.12197375"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.25198515"
                        y3="-0.90335062"
                        z3="-0.18851488"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.3410099"
                        y3="1.00191039"
                        z3="0.08436741"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.59660451"
                        y3="-1.32145873"
                        z3="-0.22614342"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.62507264"
                        y3="-0.3665017"
                        z3="-0.08930531"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.66104663"
                        y3="0.50182685"
                        z3="-0.05952457"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.04832916"
                        y3="1.95397884"
                        z3="0.12602616"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.75589024"
                        y3="-0.48330976"
                        z3="-0.20586591"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.76680662"
                        y3="2.48573816"
                        z3="0.25701872"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.43272203"
                        y3="-1.61878059"
                        z3="-0.29171032"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.56354615"
                        y3="1.93057851"
                        z3="0.16044452"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.15143193"
                        y3="1.72878982"
                        z3="0.1883872"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.84041751"
                        y3="-2.37916182"
                        z3="-0.36074851"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.14469655"
                        y3="2.04269095"
                        z3="0.11149064"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.68554596"
                        y3="2.35492767"
                        z3="1.09440225"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.6423457"
                        y3="2.59403354"
                        z3="-0.68372618"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.14370574"
                        y3="-2.3747862"
                        z3="-0.45826564"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">203.5614999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H9ClN2O2/c1-6(9(13)14)11-12-8-4-2-7(10)3-5-8/h2-5,12-13H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,9,10,7,8,12,11,6,14,1,5,4,2,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,14.1/rA:23ClOO1NN2C3C3C3C3C3C3C3CC3HHHHHHHHH/rB:;;;s4;s4;s6;s6;s7;s8;s1s9s10;s5;s12;s2s3s12;s7;s8;s4;s9;s10;s13;s13;s13;s2;/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-KIMIK2033</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000228463</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">6-Jan-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">63</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C9H9ClN2O2)]</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="-5.36328"
                        y3="-0.91487"
                        z3="-0.1389"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.33141"
                        y3="-1.80642"
                        z3="-0.37041"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.98082"
                        y3="-0.18032"
                        z3="-0.18671"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.39213"
                        y3="0.92379"
                        z3="0.02869"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.41453"
                        y3="0.04238"
                        z3="-0.10244"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.94963"
                        y3="0.47209"
                        z3="-0.01384"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.99484"
                        y3="1.42132"
                        z3="0.12197"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.25199"
                        y3="-0.90335"
                        z3="-0.18852"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.34101"
                        y3="1.00191"
                        z3="0.08437"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.59661"
                        y3="-1.32146"
                        z3="-0.22614"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.62507"
                        y3="-0.3665"
                        z3="-0.08931"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.66105"
                        y3="0.50183"
                        z3="-0.05953"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.04833"
                        y3="1.95398"
                        z3="0.12603"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.75589"
                        y3="-0.48331"
                        z3="-0.20587"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.76681"
                        y3="2.48574"
                        z3="0.25702"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.43272"
                        y3="-1.61878"
                        z3="-0.29171"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.56355"
                        y3="1.93058"
                        z3="0.16045"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.15143"
                        y3="1.72879"
                        z3="0.18839"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.84042"
                        y3="-2.37916"
                        z3="-0.36075"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.1447"
                        y3="2.04269"
                        z3="0.11149"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.68555"
                        y3="2.35493"
                        z3="1.0944"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.64235"
                        y3="2.59403"
                        z3="-0.68373"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.14371"
                        y3="-2.37479"
                        z3="-0.45827"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
               </bondArray>
               <formula concise="C9H9ClN2O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">203.5614999999999</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/C9H9ClN2O2/c1-6(9(13)14)11-12-8-4-2-7(10)3-5-8/h2-5,12-13H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,9,10,7,8,12,11,6,14,1,5,4,2,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,14.1/rA:23ClOO1NN2C3C3C3C3C3C3C3CC3HHHHHHHHH/rB:;;;s4;s4;s6;s6;s7;s8;s1s9s10;s5;s12;s2s3s12;s7;s8;s4;s9;s10;s13;s13;s13;s2;/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-9273.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=000228463-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">000228463</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">35 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="23">34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">3 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="23">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">0.000371 0.000078 0.019602 0.005341</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">-1.553724e-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">882.4836589216</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">166</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">384</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">166</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">55</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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="-5.363276"
                                 y3="-0.914865"
                                 z3="-0.138897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.331411"
                                 y3="-1.806417"
                                 z3="-0.370409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.980819"
                                 y3="-0.180321"
                                 z3="-0.186711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.392127"
                                 y3="0.923786"
                                 z3="0.028686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.414525"
                                 y3="0.042384"
                                 z3="-0.102439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.949626"
                                 y3="0.47209"
                                 z3="-0.013836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.994835"
                                 y3="1.421318"
                                 z3="0.121974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.251985"
                                 y3="-0.903351"
                                 z3="-0.188515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.34101"
                                 y3="1.00191"
                                 z3="0.084367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.596605"
                                 y3="-1.321459"
                                 z3="-0.226143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.625073"
                                 y3="-0.366502"
                                 z3="-0.089305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.661047"
                                 y3="0.501827"
                                 z3="-0.059525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.048329"
                                 y3="1.953979"
                                 z3="0.126026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.75589"
                                 y3="-0.48331"
                                 z3="-0.205866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.766807"
                                 y3="2.485738"
                                 z3="0.257019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.432722"
                                 y3="-1.618781"
                                 z3="-0.29171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.563546"
                                 y3="1.930579"
                                 z3="0.160445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.151432"
                                 y3="1.72879"
                                 z3="0.188387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.840418"
                                 y3="-2.379162"
                                 z3="-0.360749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.144697"
                                 y3="2.042691"
                                 z3="0.111491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.685546"
                                 y3="2.354928"
                                 z3="1.094402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.642346"
                                 y3="2.594034"
                                 z3="-0.683726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.143706"
                                 y3="-2.374786"
                                 z3="-0.458266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                        </bondArray>
                        <formula concise="C9H9ClN2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">203.5614999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H9ClN2O2/c1-6(9(13)14)11-12-8-4-2-7(10)3-5-8/h2-5,12-13H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,9,10,7,8,12,11,6,14,1,5,4,2,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,14.1/rA:23ClOO1NN2C3C3C3C3C3C3C3CC3HHHHHHHHH/rB:;;;s4;s4;s6;s6;s7;s8;s1s9s10;s5;s12;s2s3s12;s7;s8;s4;s9;s10;s13;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="276">0.000000 8.743343 0.000000 10.370253 2.323463 0.000000 6.044285 4.031461 4.724568 0.000000 6.845162 2.676626 3.574234 1.356230 0.000000 4.628130 4.862717 5.968727 1.416382 2.404518 0.000000 4.107578 6.247368 7.163818 2.440047 3.684502 1.418429 0.000000 4.111607 4.675054 6.274601 2.467531 2.830565 1.419074 2.460145 0.000000 2.795252 7.253601 8.409756 3.734370 4.854967 2.451341 1.410498 2.840512 0.000000 2.797749 5.949569 7.662970 3.746810 4.238459 2.444265 2.829512 1.408628 2.459390 0.000000 1.823324 7.109504 8.608457 4.220979 5.056175 2.804808 2.428706 2.435076 1.408334 1.410111 0.000000 8.148808 2.423639 2.421331 2.309508 1.329190 3.611085 4.749278 4.159685 6.024573 5.567319 6.345880 0.000000 8.891319 3.803572 2.896128 2.850646 2.525016 4.266052 5.071218 5.172617 6.460017 6.535885 7.068613 1.514319 0.000000 9.129617 1.399239 1.261991 3.653743 2.401883 4.805366 6.066789 5.025490 7.256453 6.407581 7.382807 1.480065 2.559526 0.000000 4.965424 6.693884 7.268784 2.674477 4.027414 2.189960 1.096916 3.456800 2.170177 3.926418 3.421749 4.862303 4.846180 6.287264 0.000000 4.982892 3.769628 5.602376 2.692151 2.491508 2.171669 3.442896 1.092557 3.932886 2.185198 3.435153 3.757964 5.005680 4.340638 4.350628 0.000000 6.581290 4.680601 4.908026 1.029746 2.087715 2.108851 2.608858 3.383650 4.014196 4.551017 4.783669 2.547397 2.485132 4.018968 2.397514 3.714155 0.000000 2.926532 8.294750 9.337206 4.617084 5.823094 3.445541 2.179417 3.934084 1.093599 3.448672 2.178168 6.926526 7.203552 8.220375 2.502822 5.026483 4.719377 0.000000 2.925440 6.198355 8.126312 4.637938 4.902566 3.438762 3.923223 2.175041 3.446791 1.093755 2.177192 6.217471 7.327373 6.865095 5.020113 2.525855 5.516564 4.346904 0.000000 9.960491 3.963495 2.393701 3.916706 3.391288 5.332412 6.170905 6.155757 7.557762 7.541661 8.137190 2.145862 1.100047 2.575377 5.929869 5.875518 3.583240 8.302422 8.280557 0.000000 8.774743 4.458655 3.651988 2.905803 2.897548 4.241196 4.870648 5.269384 6.258611 6.569686 6.973611 2.183147 1.109109 3.300292 4.532303 5.237868 2.356954 6.925112 7.420603 1.786821 0.000000 8.757808 4.465081 3.662312 2.891495 2.890736 4.225359 4.850553 5.257637 6.239020 6.556453 6.956914 2.183416 1.109140 3.307322 4.509696 5.230443 2.339702 6.903959 7.409298 1.787011 1.794652 0.000000 9.623724 0.995282 2.364355 5.019168 3.663025 5.851859 7.240771 5.599229 8.229064 6.826066 8.032637 3.260702 4.503272 1.947252 7.685733 4.641441 5.633517 9.277220 6.984806 4.454069 5.187215 5.195583 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C9H9ClN2O2</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="-5.107901"
                                 y3="-0.577807"
                                 z3="-0.001517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.519364"
                                 y3="-1.997784"
                                 z3="0.001418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="5.261689"
                                 y3="-0.460666"
                                 z3="-0.005565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.745813"
                                 y3="0.927979"
                                 z3="0.002997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.714588"
                                 y3="-0.021143"
                                 z3="0.00121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.620213"
                                 y3="0.55367"
                                 z3="0.001516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.607742"
                                 y3="1.571864"
                                 z3="-0.001169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.003018"
                                 y3="-0.812797"
                                 z3="0.002952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.976286"
                                 y3="1.230411"
                                 z3="-0.002031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.369932"
                                 y3="-1.153057"
                                 z3="0.00192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.340414"
                                 y3="-0.130035"
                                 z3="-0.000264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.986014"
                                 y3="0.366442"
                                 z3="0.000796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.4581"
                                 y3="1.805294"
                                 z3="0.001313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.021007"
                                 y3="-0.691563"
                                 z3="-0.00163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.317448"
                                 y3="2.629669"
                                 z3="-0.002494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.22728"
                                 y3="-1.582153"
                                 z3="0.004569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.976184"
                                 y3="1.931623"
                                 z3="0.005141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.742521"
                                 y3="2.010691"
                                 z3="-0.004199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.675585"
                                 y3="-2.203235"
                                 z3="0.002596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.557871"
                                 y3="1.827221"
                                 z3="-0.009913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.114348"
                                 y3="2.349642"
                                 z3="0.904444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.095609"
                                 y3="2.35682"
                                 z3="-0.890097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.296824"
                                 y3="-2.619182"
                                 z3="-0.000955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                        </bondArray>
                        <formula concise="C9H9ClN2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">203.5614999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H9ClN2O2/c1-6(9(13)14)11-12-8-4-2-7(10)3-5-8/h2-5,12-13H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,9,10,7,8,12,11,6,14,1,5,4,2,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,14.1/rA:23ClOO1NN2C3C3C3C3C3C3C3CC3HHHHHHHHH/rB:;;;s4;s4;s6;s6;s7;s8;s1s9s10;s5;s12;s2s3s12;s7;s8;s4;s9;s10;s13;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.9585800 0.2032908 0.1843927</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= 5671 NPrTT= 28761 LenC2= 4939 LenP2D= 16549.</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= 166 RedAO= T EigKep= 6.65D-04 NBF= 166</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166</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= 159 160 160 160 160 MxSgAt= 23 MxSgA2= 23.</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">-1067.21918029843</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.12410234052</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.095077957911</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.33764281223</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.213540471716</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.27971584149</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.057926970742</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.47406562902</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.194349787526</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.49521701571</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.021151386693</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.49763303907</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002416023354</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.49859872533</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000965686267</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.49865646738</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000057742046</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.49866911611</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012648732</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.49855777888</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000111337232</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.49855750130</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000277575</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.49855794985</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000448549</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.49855802431</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000074461</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.49855808807</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000063754</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.49855809382</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005749</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.49855809415</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000333</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.49855809419</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000043</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.49855809420</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1067.49855809</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">1.063389958851e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.276051410694e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.262679234828e+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=98502767.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      103528 IEndB=      103528 NGot=   939524096 MDV=   843349978</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   843349978 LenY=   843321981</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=  13861 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=    23.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     24 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=11111111111111111111111</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= 939523696 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=98406231.</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= 13861 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 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 0 Test12= 8.48D-15 1.39D-09 XBig12= 1.04D+03 2.80D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 69 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 1 Test12= 8.48D-15 1.39D-09 XBig12= 3.30D+02 4.11D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 2 Test12= 8.48D-15 1.39D-09 XBig12= 1.01D+00 1.96D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 3 Test12= 8.48D-15 1.39D-09 XBig12= 1.33D-03 6.22D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">57 vectors produced by pass 4 Test12= 8.48D-15 1.39D-09 XBig12= 1.70D-07 3.52D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">12 vectors produced by pass 5 Test12= 8.48D-15 1.39D-09 XBig12= 1.60D-11 5.26D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 8.48D-15 1.39D-09 XBig12= 2.85D-15 1.05D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 347 with 72 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 155.71 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">286.579 -0.430 125.962 -0.003 -0.026 54.593</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">573.784 -1.226 246.514 -0.108 -0.122 80.752</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">PT905.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Jan  6 17:00:49 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="55">-100.70583 -18.80580 -18.76293 -14.08772 -14.06335 -10.03669 -9.97274 -9.97151 -9.96328 -9.93313 -9.93251 -9.92947 -9.92261 -9.91611 -9.18484 -7.01061 -6.99685 -6.99655 -1.01349 -0.97088 -0.93052 -0.82808 -0.80303 -0.75798 -0.70457 -0.69471 -0.66443 -0.62442 -0.59007 -0.55627 -0.54280 -0.51414 -0.49299 -0.44227 -0.42905 -0.42678 -0.42067 -0.40814 -0.40238 -0.39832 -0.38866 -0.37742 -0.36528 -0.34980 -0.34960 -0.33510 -0.33085 -0.29885 -0.27219 -0.27082 -0.25750 -0.25224 -0.24889 -0.23017 -0.19822</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="111">-0.10233 -0.05950 -0.03722 -0.01768 0.01548 0.02677 0.04164 0.08559 0.09073 0.09958 0.10978 0.12855 0.13509 0.14224 0.14307 0.14878 0.16252 0.17748 0.18331 0.19460 0.20431 0.21953 0.23255 0.24253 0.25896 0.26395 0.28950 0.29835 0.30855 0.31014 0.31565 0.32235 0.32667 0.34336 0.35009 0.36025 0.36307 0.37235 0.37357 0.38522 0.39780 0.40151 0.40823 0.41919 0.43670 0.44214 0.45214 0.46174 0.47282 0.50171 0.51784 0.54520 0.55052 0.57338 0.58903 0.60021 0.60714 0.61693 0.61878 0.64741 0.67330 0.68508 0.69289 0.71780 0.75290 0.78077 0.79143 0.79174 0.81397 0.85169 0.85969 0.87690 0.90968 0.92608 0.94084 0.96880 0.98812 1.02196 1.02765 1.04584 1.07515 1.09856 1.11374 1.14958 1.17003 1.21666 1.25971 1.31335 1.39354 1.43644 1.51546 1.59701 1.70703 5.87207 5.90326 5.90653 8.80011 22.24334 22.32644 22.49986 22.55159 22.55359 22.60498 22.61993 22.67152 22.75052 31.44484 31.52646 41.46110 41.53715 217.70159</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="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="23">Cl O O N N C C C C C C C C C H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="23">-0.056884 -0.405012 -0.263970 -0.429500 0.059096 0.481125 -0.405833 -0.347759 -0.176162 -0.171776 -0.127914 0.018029 -0.791514 0.136744 0.227610 0.295732 0.302254 0.255023 0.256431 0.298503 0.232878 0.231591 0.381309</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="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="14">Cl O O N N C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="14">-0.056884 -0.023703 -0.263970 -0.127245 0.059096 0.481125 -0.178223 -0.052027 0.078861 0.084654 -0.127914 0.018029 -0.028542 0.136744</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">-2.88128016e-03 1.05269215e+00 3.67111338e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.86578612e+02 -4.30394329e-01 1.25962185e+02 -2.61969585e-03 -2.62365608e-02 5.45927960e+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">0.0030 0.0033 0.0035 3.5493 7.6277 11.1350 43.6296 50.8722 62.7974</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="63">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="63">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="63">43.5998 50.7338 62.7946 80.1106 141.1976 183.0971 185.4502 218.7096 248.5295 282.0221 335.3428 336.1152 412.1577 414.5397 438.9769 443.7342 507.3570 556.4350 574.5580 580.5161 627.6212 641.7417 667.0801 702.2215 714.8103 772.4923 808.8431 840.8147 860.7822 936.3788 974.1548 976.1004 991.1509 1035.9711 1037.5566 1071.1517 1108.6078 1166.8148 1173.9999 1202.1438 1273.2959 1291.0214 1352.6486 1375.5174 1390.5093 1409.0349 1452.3407 1476.9619 1487.7666 1512.5318 1553.9069 1599.6564 1606.4734 1612.2891 2957.9871 3028.2380 3116.4282 3125.5642 3165.2058 3172.8321 3186.8709 3405.9822 3523.1622</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="63">9.9016 4.1584 8.1135 6.1818 6.5106 1.1765 6.5844 5.5852 3.7918 5.9974 4.2307 4.7688 2.9919 8.3933 2.0456 6.0723 2.8208 5.8054 1.1739 4.8981 7.0901 1.7058 5.7970 3.6934 5.5339 4.3200 1.3699 1.4199 3.8082 1.3495 2.5030 1.3285 3.9321 1.5014 2.5213 2.7564 1.3544 4.0531 1.1397 2.1582 2.1544 1.3365 3.3029 2.7413 1.6068 3.6137 1.2174 2.1878 1.0453 1.9775 6.4564 5.3976 6.8057 6.8167 1.0400 1.0977 1.0944 1.0902 1.0897 1.0952 1.0966 1.0743 1.0640</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="63">0.0111 0.0063 0.0188 0.0234 0.0765 0.0232 0.1334 0.1574 0.1380 0.2810 0.2803 0.3174 0.2994 0.8498 0.2322 0.7045 0.4278 1.0590 0.2283 0.9725 1.6455 0.4139 1.5199 1.0731 1.6660 1.5189 0.5280 0.5914 1.6625 0.6972 1.3995 0.7457 2.2759 0.9494 1.5992 1.8634 0.9807 3.2512 0.9255 1.8376 2.0579 1.3125 3.5606 3.0559 1.8304 4.2271 1.5130 2.8118 1.3632 2.6654 9.1852 8.1378 10.3484 10.4402 5.3616 5.9307 6.2622 6.2748 6.4320 6.4957 6.5618 7.3428 7.7815</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="63">0.3317 0.0433 0.8838 2.0656 2.1416 3.2225 2.6997 0.1066 3.3800 4.9105 2.7568 0.2033 0.0444 33.0080 4.6739 11.8034 36.3621 13.6785 166.7012 22.1295 2.4921 22.6868 19.2128 0.5149 49.5246 5.6817 37.6422 55.1147 25.3964 0.5119 36.3833 1.6290 24.1670 1.8630 327.4757 62.3361 15.6032 103.3942 25.9995 122.7621 146.3677 6.5228 61.5849 40.4501 45.5583 3.1914 21.1796 251.5006 20.5874 36.3781 533.8002 21.3125 183.1381 161.7451 18.7291 21.0865 0.5523 12.9804 2.2124 3.8582 0.5055 1.8883 46.9050</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="23">17 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1</array>
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