<?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-KIMIK2030</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000260212</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-2.74019"
                        y3="-2.41854"
                        z3="0.05385"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-0.26161"
                        y3="-2.15635"
                        z3="-1.30709"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="-0.34833"
                        y3="-2.04472"
                        z3="1.53922"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.98191"
                        y3="-0.05411"
                        z3="0.06841"/>
                  <atom elementType="O"
                        id="a5"
                        x3="2.57016"
                        y3="1.64083"
                        z3="0.11915"/>
                  <atom elementType="N"
                        id="a6"
                        x3="3.10852"
                        y3="-0.62149"
                        z3="-0.22528"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.3404"
                        y3="-0.06882"
                        z3="0.00627"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.16162"
                        y3="0.72116"
                        z3="0.00573"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.57122"
                        y3="0.60088"
                        z3="-0.0506"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.19322"
                        y3="2.11562"
                        z3="-0.04925"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.2045"
                        y3="-1.54739"
                        z3="0.06789"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.61721"
                        y3="1.99592"
                        z3="-0.10737"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.43597"
                        y3="2.74751"
                        z3="-0.10662"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.29737"
                        y3="0.47094"
                        z3="0.01563"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.56113"
                        y3="-0.50813"
                        z3="0.02534"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.51028"
                        y3="0.04235"
                        z3="-0.05165"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.7354"
                        y3="2.69666"
                        z3="-0.04233"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.58097"
                        y3="2.5014"
                        z3="-0.15192"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.48345"
                        y3="3.83734"
                        z3="-0.15016"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.69968"
                        y3="-1.55864"
                        z3="-0.21953"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.8385"
                        y3="-0.8672"
                        z3="1.03127"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.89667"
                        y3="0.54352"
                        z3="-0.06872"/>
                  <atom elementType="H"
                        id="a23"
                        x3="5.10292"
                        y3="-1.10353"
                        z3="-0.73136"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
               </bondArray>
               <formula concise="C9H8Cl3NO2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">260.4607999999999</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/C9H8Cl3NO2/c1-13-8(14)15-7-5-3-2-4-6(7)9(10,11)12/h2-5,13H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,12,13,9,10,7,8,14,11,1,2,3,6,5,4/E:(10,11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,14.1/rA:23ClClClOO1NC3C3C3C3CC3C3C3CHHHHHHHH/rB:;;;;;;s4s7;s7;s8;s1s2s3s7;s9;s10s12;s4s5s6;s6;s9;s10;s12;s13;s6;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8643.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=000260212.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">000260212</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 35 35 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="23">34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">3 3 3 0 0 2 0 0 0 0 0 0 0 0 0 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 3 4 4 5 6 6 6 7 7 7 8 9 9 10 10 12 12 13 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="23">11 11 11 8 14 14 14 15 20 8 9 11 10 12 16 13 17 13 18 19 21 22 23</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="23">1.7656 1.775 1.7735 1.383 1.4174 1.2057 1.3818 1.4784 1.0225 1.419 1.4024 1.4861 1.3959 1.397 1.0926 1.3954 1.0954 1.4001 1.0892 1.0917 1.1035 1.1079 1.1048</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="37">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">8 14 14 15 8 8 9 4 4 7 7 7 12 8 8 13 1 1 1 2 2 3 9 9 13 10 10 12 4 4 5 6 6 6 21 21 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="37">14 15 20 20 9 11 11 7 10 10 12 16 16 13 17 17 2 3 7 3 7 7 13 18 18 12 19 19 5 6 6 21 22 23 22 23 23</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="37">123.9219 119.1173 119.269 117.5288 117.5946 118.5513 123.8541 112.0106 125.4859 122.5033 120.4937 120.6806 118.8257 118.3049 120.6931 121.0014 106.6543 106.7461 114.2699 106.8592 110.9654 110.9508 120.5493 119.6204 119.8303 120.5541 119.5008 119.945 124.487 104.9778 130.4841 112.1199 110.8527 108.9293 108.0674 109.0092 107.7512</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">14 14 8 8 15 15 20 20 14 14 14 20 20 20 9 9 11 11 8 8 11 11 8 8 8 9 9 9 4 4 7 7 7 7 16 16 8 8 17 17 9 9 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">4 4 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="44">8 8 14 14 14 14 14 14 15 15 15 15 15 15 8 8 8 8 9 9 9 9 11 11 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="44">7 10 5 6 4 5 4 5 21 22 23 21 22 23 4 10 4 10 12 16 12 16 1 2 3 1 2 3 13 17 13 17 13 18 13 18 12 19 12 19 10 19 10 19</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="44">176.748 -3.4052 12.032 -165.6031 -163.2729 19.2901 -6.5431 176.02 94.439 -26.4295 -144.8242 -62.6916 176.4399 58.0452 179.8227 -0.0294 -0.1164 -179.9686 0.0958 -179.9246 -179.9686 0.011 -179.6966 -59.0703 59.5679 0.3683 120.9947 -120.3671 -179.8799 -0.1799 -0.0483 179.6517 -0.0852 179.9529 179.9348 -0.0271 0.0609 179.9985 -179.6381 0.2995 0.0043 -179.9331 179.9661 0.0288</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">114</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= 7021 NPrTT= 34266 LenC2= 6179 LenP2D= 19506.</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= 190 RedAO= T EigKep= 6.12D-04 NBF= 190</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190</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 20 out of a maximum of 114</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">0.00033 0.00070 0.00474 0.00705 0.01217 0.01629 0.01903 0.01977 0.02088 0.02093 0.02107 0.02117 0.02125 0.02135 0.03434 0.06961 0.07280 0.07616 0.10306 0.12603 0.15032 0.15802 0.15959 0.15999 0.16013 0.16019 0.16044 0.16668 0.17912 0.22030 0.22164 0.22762 0.24212 0.24660 0.24998 0.26069 0.26412 0.26687 0.28242 0.29246 0.30325 0.32971 0.33177 0.33352 0.33996 0.34404 0.34614 0.34729 0.34911 0.35433 0.40604 0.41709 0.43336 0.43909 0.44124 0.45643 0.46028 0.46435 0.48117 0.49272 0.62204 0.66708 0.96039</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.02442453D-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">0.00090685 0.00000046</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000068 0.00000056</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="104">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 A36 A37 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="104">3.54271 3.56781 3.56585 2.65026 2.71076 2.36661 2.58743 2.76866 1.93057 2.71040 2.67794 2.85061 2.66995 2.66361 2.06397 2.66572 2.06125 2.66599 2.06799 2.06961 2.08838 2.08111 2.08847 2.19925 2.13298 2.03958 2.11062 2.05733 2.10248 2.12338 1.99719 2.17123 2.11474 2.11665 2.07770 2.08883 2.08268 2.08279 2.11770 1.84655 1.84677 1.97707 1.87735 1.95389 1.95436 2.09069 2.08783 2.10466 2.10428 2.07943 2.09948 2.20454 1.84843 2.23021 1.93842 1.88938 1.93854 1.89731 1.90189 1.89742 -3.08461 0.06511 -0.01641 3.12647 3.13723 -0.00305 -0.00772 3.13518 2.08273 0.00106 -2.08083 -1.05537 -3.13704 1.06426 -3.13250 0.00125 0.00927 -3.14016 -0.00143 3.14091 3.13997 -0.00087 3.13437 -1.06255 1.04749 -0.00703 2.07924 -2.09392 3.13305 -0.01183 0.00011 3.13841 0.00026 -3.14107 3.14110 -0.00023 -0.00133 3.14074 -3.13957 0.00250 0.00116 -3.14092 -3.14070 0.00041</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="104">0.00000 -0.00011 0.00007 -0.00004 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00003 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00016 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00008 -0.00010 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00004 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00006 0.00002 0.00004 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 0.00001 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</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="104">0.00011 -0.00077 0.00075 0.00000 -0.00001 -0.00004 0.00000 0.00001 -0.00001 0.00003 0.00003 -0.00007 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 -0.00002 0.00004 -0.00003 -0.00005 -0.00001 0.00006 0.00002 -0.00006 0.00004 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00016 -0.00018 0.00001 -0.00001 0.00027 -0.00025 0.00002 0.00001 -0.00003 -0.00002 0.00002 -0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00212 -0.00248 0.00057 0.00048 0.00018 0.00008 0.00033 0.00024 -0.00008 -0.00009 -0.00010 -0.00025 -0.00026 -0.00026 -0.00041 -0.00008 -0.00042 -0.00008 0.00009 0.00005 0.00009 0.00006 0.00012 0.00052 0.00053 0.00011 0.00051 0.00052 0.00037 0.00044 0.00000 0.00006 -0.00002 -0.00004 0.00001 -0.00001 0.00007 0.00003 0.00000 -0.00004 -0.00006 -0.00002 -0.00004 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="104">-0.00006 -0.00016 0.00004 0.00001 0.00010 0.00002 -0.00001 -0.00001 0.00000 -0.00007 -0.00002 0.00010 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00034 0.00002 -0.00003 0.00001 0.00005 -0.00005 0.00000 0.00021 -0.00019 -0.00002 -0.00004 0.00003 0.00000 0.00002 0.00000 -0.00002 0.00007 0.00004 -0.00002 0.00005 -0.00001 -0.00012 0.00001 -0.00002 0.00001 -0.00003 0.00002 0.00001 -0.00011 0.00005 0.00006 0.00005 -0.00002 -0.00002 -0.00003 0.00000 0.00003 0.00163 0.00174 -0.00094 -0.00085 -0.00023 -0.00013 -0.00027 -0.00017 -0.00063 -0.00061 -0.00061 -0.00058 -0.00056 -0.00057 0.00021 0.00010 0.00020 0.00009 -0.00005 -0.00006 -0.00004 -0.00006 -0.00012 -0.00005 -0.00007 -0.00013 -0.00005 -0.00008 -0.00017 -0.00025 -0.00005 -0.00013 -0.00005 0.00000 -0.00003 0.00001 -0.00005 0.00001 0.00003 0.00010 0.00010 0.00003 0.00005 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="104">0.00006 -0.00093 0.00079 0.00001 0.00009 -0.00003 -0.00001 0.00001 -0.00001 -0.00004 0.00001 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00042 0.00000 0.00001 -0.00001 0.00000 -0.00006 0.00006 0.00023 -0.00025 0.00002 -0.00002 0.00002 0.00000 0.00002 0.00000 -0.00002 0.00023 -0.00014 -0.00001 0.00004 0.00026 -0.00036 0.00003 -0.00001 -0.00002 -0.00004 0.00004 0.00000 -0.00013 0.00006 0.00007 0.00003 0.00000 -0.00003 -0.00002 0.00000 0.00002 -0.00049 -0.00073 -0.00037 -0.00037 -0.00005 -0.00005 0.00006 0.00007 -0.00071 -0.00070 -0.00071 -0.00083 -0.00082 -0.00083 -0.00021 0.00002 -0.00022 0.00001 0.00004 -0.00001 0.00005 0.00000 0.00000 0.00047 0.00045 -0.00002 0.00046 0.00044 0.00021 0.00019 -0.00005 -0.00007 -0.00007 -0.00004 -0.00002 0.00000 0.00002 0.00004 0.00004 0.00006 0.00004 0.00002 0.00002 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="104">3.54276 3.56688 3.56665 2.65028 2.71086 2.36658 2.58742 2.76867 1.93056 2.71036 2.67795 2.85063 2.66993 2.66362 2.06397 2.66572 2.06124 2.66601 2.06799 2.06961 2.08839 2.08110 2.08847 2.19883 2.13299 2.03959 2.11061 2.05732 2.10242 2.12344 1.99742 2.17098 2.11476 2.11663 2.07773 2.08883 2.08270 2.08280 2.11768 1.84678 1.84663 1.97706 1.87739 1.95415 1.95399 2.09072 2.08783 2.10464 2.10424 2.07947 2.09948 2.20441 1.84849 2.23028 1.93845 1.88939 1.93851 1.89728 1.90189 1.89745 -3.08511 0.06438 -0.01678 3.12610 3.13718 -0.00310 -0.00766 3.13525 2.08202 0.00035 -2.08154 -1.05619 -3.13786 1.06343 -3.13271 0.00127 0.00905 -3.14015 -0.00140 3.14090 3.14002 -0.00087 3.13437 -1.06207 1.04794 -0.00704 2.07970 -2.09348 3.13326 -0.01164 0.00006 3.13835 0.00019 -3.14111 3.14108 -0.00022 -0.00132 3.14078 -3.13953 0.00256 0.00120 -3.14090 -3.14068 0.00040</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">0.000163 0.000027 0.004199 0.000907</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">-2.312417e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="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 3 4 4 5 6 6 6 7 7 7 8 9 9 10 10 12 12 13 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="23">11 11 11 8 14 14 14 15 20 8 9 11 10 12 16 13 17 13 18 19 21 22 23</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="23">1.8747 1.888 1.887 1.4025 1.4345 1.2524 1.3692 1.4651 1.0216 1.4343 1.4171 1.5085 1.4129 1.4095 1.0922 1.4106 1.0908 1.4108 1.0943 1.0952 1.1051 1.1013 1.1052</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="23">-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="37">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">8 14 14 15 8 8 9 4 4 7 7 7 12 8 8 13 1 1 1 2 2 3 9 9 13 10 10 12 4 4 5 6 6 6 21 21 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="37">14 15 20 20 9 11 11 7 10 10 12 16 16 13 17 17 2 3 7 3 7 7 13 18 18 12 19 19 5 6 6 21 22 23 22 23 23</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="37">126.0076 122.2108 116.8592 120.9297 117.8762 120.463 121.6609 114.4305 124.4022 121.1656 121.2753 119.0437 119.6809 119.329 119.3353 121.3354 105.7997 105.8123 113.2777 107.5641 111.9496 111.9763 119.7876 119.6241 120.5883 120.5662 119.1425 120.2913 126.3109 105.9074 127.7816 111.0633 108.2537 111.0701 108.7077 108.9702 108.7143</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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="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">14 14 8 8 15 15 20 20 14 14 14 20 20 20 9 9 11 11 8 8 11 11 8 8 8 9 9 9 4 4 7 7 7 7 16 16 8 8 17 17 9 9 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">4 4 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="43">8 8 14 14 14 14 14 14 15 15 15 15 15 15 8 8 8 8 9 9 9 9 11 11 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="43">7 10 5 6 4 5 4 5 21 22 23 21 22 23 4 10 4 10 12 16 12 16 1 2 3 1 2 3 13 17 13 17 13 18 13 18 12 19 12 19 10 19 10</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="43">-176.7353 3.7307 -0.9402 179.1334 179.7503 -0.1748 -0.4424 179.6326 119.3317 0.0606 -119.2227 -60.468 -179.7391 60.9777 -179.4792 0.0715 0.5314 -179.9179 -0.0822 179.9607 179.9072 -0.05 179.5864 -60.8794 60.0166 -0.4027 119.1315 -119.9725 179.5106 -0.6779 0.0064 179.8178 0.0149 -179.9699 179.9718 -0.013 -0.0765 179.9509 -179.884 0.1434 0.0665 -179.9612 -179.9489</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="-2.740188"
                                 y3="-2.418545"
                                 z3="0.053847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-0.261608"
                                 y3="-2.156347"
                                 z3="-1.307094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="-0.348333"
                                 y3="-2.044716"
                                 z3="1.539224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.981909"
                                 y3="-0.054114"
                                 z3="0.068413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.570163"
                                 y3="1.640834"
                                 z3="0.119148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="3.108519"
                                 y3="-0.621488"
                                 z3="-0.225277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.340401"
                                 y3="-0.068822"
                                 z3="0.006265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.16162"
                                 y3="0.721157"
                                 z3="0.005732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.571215"
                                 y3="0.600879"
                                 z3="-0.050596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.193216"
                                 y3="2.115615"
                                 z3="-0.049245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.204501"
                                 y3="-1.547386"
                                 z3="0.067894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.617214"
                                 y3="1.99592"
                                 z3="-0.107368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.435974"
                                 y3="2.747505"
                                 z3="-0.106619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.29737"
                                 y3="0.470939"
                                 z3="0.015634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.561129"
                                 y3="-0.508132"
                                 z3="0.025344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.510277"
                                 y3="0.042354"
                                 z3="-0.051654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.735401"
                                 y3="2.696663"
                                 z3="-0.042329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.580967"
                                 y3="2.501395"
                                 z3="-0.151916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.483453"
                                 y3="3.837339"
                                 z3="-0.150164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.699684"
                                 y3="-1.558638"
                                 z3="-0.219529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.838503"
                                 y3="-0.867198"
                                 z3="1.031265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.896668"
                                 y3="0.543517"
                                 z3="-0.068717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.102921"
                                 y3="-1.10353"
                                 z3="-0.731356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                        </bondArray>
                        <formula concise="C9H8Cl3NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">260.4607999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H8Cl3NO2/c1-13-8(14)15-7-5-3-2-4-6(7)9(10,11)12/h2-5,13H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,12,13,9,10,7,8,14,11,1,2,3,6,5,4/E:(10,11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,14.1/rA:23ClClClOO1NC3C3C3C3CC3C3C3CHHHHHHHH/rB:;;;;;;s4s7;s7;s8;s1s2s3s7;s9;s10s12;s4s5s6;s6;s9;s10;s12;s13;s6;s15;s15;s15;/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">0.5833293 0.3712187 0.2608425</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="63">-14.04263 -10.06930 -10.06328 -9.98741 -9.94210 -9.94124 -9.92313 -9.91907 -9.91335 -9.91276 -9.20351 -9.19481 -9.19386 -7.02970 -7.02109 -7.02020 -7.01480 -7.01475 -7.00631 -7.00584 -7.00533 -7.00488 -1.04732 -0.97679 -0.89954 -0.86755 -0.79946 -0.77718 -0.77051 -0.71632 -0.70325 -0.65878 -0.60681 -0.59799 -0.55286 -0.53690 -0.51881 -0.47552 -0.46346 -0.44575 -0.44061 -0.43200 -0.42673 -0.41322 -0.40823 -0.39716 -0.39206 -0.36464 -0.36130 -0.35614 -0.33181 -0.32953 -0.31529 -0.30368 -0.30211 -0.29084 -0.27518 -0.27000 -0.25728 -0.24597 -0.24310 -0.23856 -0.21711</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="122">-0.07113 -0.04773 -0.04535 -0.01613 -0.00808 0.01479 0.04938 0.06636 0.09435 0.10446 0.10895 0.12517 0.13624 0.14302 0.14696 0.15658 0.16552 0.18065 0.18433 0.21103 0.21773 0.22924 0.23817 0.24468 0.25266 0.26977 0.27461 0.28458 0.29682 0.30074 0.31879 0.32498 0.35053 0.35216 0.35890 0.35980 0.37020 0.38418 0.39040 0.39391 0.39769 0.39997 0.43188 0.44548 0.44834 0.46960 0.48659 0.49992 0.51292 0.53916 0.55130 0.56420 0.58954 0.59644 0.61708 0.62107 0.62500 0.62824 0.64440 0.65945 0.66138 0.69375 0.70299 0.71793 0.72790 0.74173 0.75931 0.77543 0.79208 0.83255 0.85615 0.87050 0.87991 0.90286 0.92313 0.93619 0.97739 0.98153 0.99908 1.01168 1.02700 1.05592 1.05765 1.08109 1.09210 1.15048 1.15908 1.17352 1.26157 1.30585 1.34085 1.38667 1.45611 1.66932 1.74243 5.86170 5.87927 5.88145 5.88298 5.89975 5.90241 5.91020 5.93535 5.94646 8.66700 8.74553 8.81352 22.27044 22.37711 22.49345 22.53169 22.56735 22.58689 22.65985 22.68915 22.78096 31.45935 41.51300 41.53830 217.55743 217.64039 217.72144</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
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                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
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                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="190">-100.72214 -100.71333 -100.71239 -18.81904 -18.76721 -14.04263 -10.06930 -10.06328 -9.98741 -9.94210 -9.94124 -9.92313 -9.91907 -9.91335 -9.91276 -9.20351 -9.19481 -9.19386 -7.02970 -7.02109 -7.02020 -7.01480 -7.01475 -7.00631 -7.00584 -7.00533 -7.00488 -1.04732 -0.97679 -0.89954 -0.86755 -0.79946 -0.77718 -0.77051 -0.71632 -0.70325 -0.65878 -0.60681 -0.59799 -0.55286 -0.53690 -0.51881 -0.47552 -0.46346 -0.44575 -0.44061 -0.43200 -0.42673 -0.41322 -0.40823 -0.39716 -0.39206 -0.36464 -0.36130 -0.35614 -0.33181 -0.32953 -0.31529 -0.30368 -0.30211 -0.29084 -0.27518 -0.27000 -0.25728 -0.24597 -0.24310 -0.23856 -0.21711 -0.07113 -0.04773 -0.04535 -0.01613 -0.00808 0.01479 0.04938 0.06636 0.09435 0.10446 0.10895 0.12517 0.13624 0.14302 0.14696 0.15658 0.16552 0.18065 0.18433 0.21103 0.21773 0.22924 0.23817 0.24468 0.25266 0.26977 0.27461 0.28458 0.29682 0.30074 0.31879 0.32498 0.35053 0.35216 0.35890 0.35980 0.37020 0.38418 0.39040 0.39391 0.39769 0.39997 0.43188 0.44548 0.44834 0.46960 0.48659 0.49992 0.51292 0.53916 0.55130 0.56420 0.58954 0.59644 0.61708 0.62107 0.62500 0.62824 0.64440 0.65945 0.66138 0.69375 0.70299 0.71793 0.72790 0.74173 0.75931 0.77543 0.79208 0.83255 0.85615 0.87050 0.87991 0.90286 0.92313 0.93619 0.97739 0.98153 0.99908 1.01168 1.02700 1.05592 1.05765 1.08109 1.09210 1.15048 1.15908 1.17352 1.26157 1.30585 1.34085 1.38667 1.45611 1.66932 1.74243 5.86170 5.87927 5.88145 5.88298 5.89975 5.90241 5.91020 5.93535 5.94646 8.66700 8.74553 8.81352 22.27044 22.37711 22.49345 22.53169 22.56735 22.58689 22.65985 22.68915 22.78096 31.45935 41.51300 41.53830 217.55743 217.64039 217.72144</array>
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                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <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="190">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="190">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="190">0.74385 1.22399 0.97485 1.00998 1.09259 0.89648 1.78724 1.79756 1.80347 0.22849 0.22734 0.22687 0.72719 0.86199 0.93718 0.54317 0.82846 0.92748 0.74385 1.22399 0.97456 1.01090 1.08865 0.90169 1.79741 1.80079 1.79010 0.22762 0.22730 0.22833 0.85712 0.90106 0.76329 0.79720 0.88615 0.61550 0.74385 1.22399 0.97458 1.01087 1.08931 0.90083 1.79854 1.80165 1.78809 0.22749 0.22719 0.22855 0.87222 0.91250 0.73715 0.81683 0.90340 0.57189 1.13224 0.85940 0.94039 0.88133 0.98875 1.21975 1.26584 0.15672 0.39794 0.47691 1.13243 0.85926 0.97195 0.82950 1.27437 1.07198 1.07751 0.41166 0.21105 0.38648 1.15915 0.83122 0.82449 0.70931 0.95120 0.96994 1.18858 0.09799 0.15767 0.48112 1.17425 0.81392 0.74926 0.28706 0.93395 0.85370 0.84659 -0.03108 -0.31425 0.21905 1.17439 0.81386 0.77531 0.29020 0.79385 0.92875 0.83179 -0.05135 -0.06060 0.18348 1.17437 0.81400 0.75422 0.54227 0.93579 0.93551 0.75238 0.15139 0.05430 0.22952 1.17430 0.81405 0.75067 0.53628 0.96881 0.90690 0.77527 0.08587 0.05806 0.24022 1.17447 0.81366 0.68704 1.16843 0.80035 0.93153 0.80692 0.23802 0.22366 0.18957 1.17436 0.81414 0.75384 0.51712 0.94053 0.91863 0.77152 0.10649 0.00218 0.24239 1.17440 0.81408 0.75683 0.53875 0.92060 0.95078 0.74266 -0.04479 0.13703 0.23411 1.17447 0.81427 0.80041 0.12049 0.80811 0.88612 0.80089 0.11512 0.05075 0.14433 1.17425 0.81444 0.73165 0.70173 0.76157 0.97537 0.94967 0.07634 0.22706 0.20252 0.51262 0.23070 0.50215 0.18974 0.51771 0.24519 0.51666 0.24568 0.48641 0.17506 0.51184 0.25323 0.50388 0.22962 0.51115 0.25438</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.2834 0.1232 -0.1046</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.2935</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-89.6765 -106.7536 -110.8829</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-13.0461 0.6928 -0.5698</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">12.7612 -4.3160 -8.4452 -13.0461 0.6928 -0.5698</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">83.5309 145.7978 -4.4131 7.2975 19.4238 -1.9895 23.0823 35.4956 -5.7098 -0.1999</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2617.0463 -1993.3610 -416.7859 -248.7123 12.6219 -207.0115 21.4199 9.6436 25.5013 -829.3534 -596.2562 -427.1846 4.8070 -0.7917 -43.3260</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="-2.979986"
                                 y3="-2.395648"
                                 z3="0.082654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-0.415678"
                                 y3="-2.301041"
                                 z3="-1.473601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="-0.38182"
                                 y3="-2.1936"
                                 z3="1.569869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.025384"
                                 y3="-0.048711"
                                 z3="-0.039272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.682008"
                                 y3="1.685142"
                                 z3="0.016221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="3.190217"
                                 y3="-0.613974"
                                 z3="0.016217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.359321"
                                 y3="-0.074299"
                                 z3="-0.017465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.15647"
                                 y3="0.706276"
                                 z3="-0.049447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.597279"
                                 y3="0.615102"
                                 z3="-0.036742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.201749"
                                 y3="2.117623"
                                 z3="-0.097107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.292488"
                                 y3="-1.580375"
                                 z3="0.035173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.650245"
                                 y3="2.022835"
                                 z3="-0.084028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.453073"
                                 y3="2.768645"
                                 z3="-0.113319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.360272"
                                 y3="0.474919"
                                 z3="0.000711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.649082"
                                 y3="-0.483537"
                                 z3="0.051587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.525181"
                                 y3="0.039451"
                                 z3="-0.013653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.731529"
                                 y3="2.681842"
                                 z3="-0.117492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.621184"
                                 y3="2.527478"
                                 z3="-0.097432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.484604"
                                 y3="3.862784"
                                 z3="-0.149464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.745366"
                                 y3="-1.533583"
                                 z3="0.005006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="5.068109"
                                 y3="-0.954924"
                                 z3="0.959064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.899348"
                                 y3="0.588866"
                                 z3="0.062928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.111063"
                                 y3="-0.946068"
                                 z3="-0.839506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                        </bondArray>
                        <formula concise="C9H8Cl3NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">260.4607999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H8Cl3NO2/c1-13-8(14)15-7-5-3-2-4-6(7)9(10,11)12/h2-5,13H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,12,13,9,10,7,8,14,11,1,2,3,6,5,4/E:(10,11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,14.1/rA:23ClClClOO1NC3C3C3C3CC3C3C3CHHHHHHHH/rB:;;;;;;s4s7;s7;s8;s1s2s3s7;s9;s10s12;s4s5s6;s6;s9;s10;s12;s13;s6;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="276">0.000000 3.001092 0.000000 3.000516 3.045555 0.000000 4.643917 3.034296 3.028219 0.000000 6.979644 5.263543 5.181265 2.398693 0.000000 6.422630 4.250675 4.203392 2.238102 2.354615 0.000000 2.832885 2.822973 2.822512 2.384942 4.407846 4.581559 0.000000 4.196620 3.337568 3.329001 1.402458 3.003240 3.598290 1.434284 0.000000 3.037323 3.915078 3.921512 3.682980 5.386897 5.916801 1.417104 2.442544 0.000000 5.302879 4.633044 4.625784 2.490422 2.918207 4.356592 2.480088 1.412877 2.828388 0.000000 1.874720 1.888003 1.886969 2.779221 5.143985 4.585731 1.508477 2.554696 2.554950 3.857771 0.000000 4.433904 5.061632 5.065516 4.219426 5.343875 6.408885 2.463511 2.820184 1.409523 2.450365 3.852381 0.000000 5.388857 5.350539 5.348325 3.753096 4.276640 5.746219 2.846103 2.436929 2.439840 1.410640 4.354516 1.410783 0.000000 6.063434 4.193502 4.135496 1.434473 1.252355 1.369211 3.759966 2.527852 4.959674 3.044995 4.191429 5.244855 4.451492 0.000000 7.865101 5.592970 5.526253 3.650824 2.928106 1.465112 6.022720 4.951686 7.329703 5.506242 6.041984 7.718838 6.916659 2.481910 0.000000 2.497242 4.156725 4.168306 4.551491 6.421712 6.747179 2.168848 3.434261 1.092204 3.920582 2.758830 2.168935 3.428128 5.901559 8.191236 0.000000 6.292559 5.290013 5.277942 2.747433 2.194460 4.114052 3.460921 2.167034 3.919043 1.090764 4.720852 3.445549 2.186330 2.745411 5.039388 5.011247 0.000000 4.967971 5.956821 5.963384 5.313260 6.360242 7.501788 3.448429 3.914501 2.170081 3.443910 4.723862 1.094334 2.181540 6.324591 8.802597 2.491288 4.355496 0.000000 6.438790 6.394426 6.391559 4.648868 4.704277 6.474779 3.941286 3.426001 3.434849 2.166575 5.449677 2.179085 1.095190 5.126719 7.520175 4.335928 2.511353 2.520064 0.000000 5.790409 3.573160 3.558611 2.272694 3.219368 1.021616 4.356429 3.666140 5.758683 4.693316 4.038237 6.462867 6.012491 2.045091 2.174604 6.464870 4.673366 7.552196 6.858373 0.000000 8.222871 6.148318 5.622200 4.261633 3.681356 2.128775 6.560561 5.574308 7.887634 6.190916 6.457705 8.338349 7.585564 3.208624 1.105126 8.705147 5.761159 9.420569 8.208360 2.576860 0.000000 8.425652 6.241954 6.156601 3.927410 2.473985 2.090487 6.294219 5.058430 7.497335 5.327654 6.560885 7.685976 6.718315 2.542393 1.101277 8.442773 4.667313 8.739760 7.177639 3.024531 1.792993 0.000000 8.271440 5.725635 6.126434 4.258919 3.681826 2.128896 6.580395 5.576857 7.905707 6.177647 6.494064 8.344041 7.577223 3.208117 1.105173 8.731437 5.732656 9.427000 8.191705 2.579708 1.799105 1.793107 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5559707 0.3401633 0.2445125</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= 183 183 183 184 184 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="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= 7021 NPrTT= 34266 LenC2= 6126 LenP2D= 19263.</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= 190 RedAO= T EigKep= 6.49D-04 NBF= 190</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190</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= 184 184 184 184 184 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">-1931.86732638990</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1931.08532746927</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.781998920629</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1931.95163322164</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.866305752375</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1932.11450150041</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.162868278770</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1932.14316887041</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.028667370000</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1932.15957995987</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.016411089454</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1932.16025357880</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000673618936</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1932.16038824002</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000134661219</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1932.16039808182</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009841802</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1932.16040101342</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002931601</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1932.16036941624</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000031597184</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1932.16036916198</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000254256</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1932.16036998883</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000826843</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1932.16037028311</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000294285</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1932.16037034253</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000059422</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1932.16037035378</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011244</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1932.16037035391</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000129</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1932.16037035393</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000024</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1932.16037035401</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000075</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">-1932.16037035</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">1.926747743964e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.362236686356e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.106914858442e+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=168242601.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      129176 IEndB=      129176 NGot=   939524096 MDV=   774765336</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   774765336 LenY=   774728795</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=  18145 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">5.04928728e-01 4.84512116e-02 -4.11531007e-02</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 17 17 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.046572231 -0.017977641 -0.000815916</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024084027 -0.018876483 -0.046670893</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021311945 -0.014655245 0.048828001</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006833223 -0.000629615 -0.000272449</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.026460884 0.061251632 0.007365363</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016701351 0.010127462 0.012487474</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006396185 0.012791611 -0.000470596</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002108486 -0.005080198 0.001357633</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008103527 -0.006574833 0.000031600</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010938197 0.010756074 -0.000317799</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001534171 0.021301915 -0.000421021</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007976152 0.008133725 -0.000447544</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005107424 0.009268795 -0.000897861</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014474914 -0.067639744 -0.012792055</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001929113 -0.000320991 -0.008967152</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000965015 -0.002263157 0.000018585</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003834409 -0.002955558 0.000313372</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003585211 0.001406099 -0.000073636</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000096477 0.002353248 -0.000089337</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005045147 0.003561508 -0.001333763</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000288529 -0.001052518 0.002117930</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005306990 -0.003134426 -0.000195085</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001013145 0.000208339 0.001245147</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.067639744</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.017110184</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">-1932.18454036155</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1932.18631640144</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001776039887</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1932.18632557928</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009177837</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1932.18632479833</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000780944</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1932.18632832812</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003529786</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1932.18638911710</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000060788978</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1932.18638959941</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000482314</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1932.18638933836</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000261053</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1932.18638965788</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000319523</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1932.18638966544</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007557</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1932.18638966638</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000946</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1932.18638966640</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1932.18638966648</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000073</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1932.18638966644</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000038</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1932.18638967</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.925704140938e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.272487832734e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.062715259167e+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=168242601.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      129176 IEndB=      129176 NGot=   939524096 MDV=   774765336</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   774765336 LenY=   774728795</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=  18145 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="190">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190</array>
                     <array dataType="xsd:string" dictRef="x:label" size="190">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="190">-100.722567 -100.715055 -100.714767 -18.826147 -18.764307 -14.047913 -10.084826 -10.066716 -9.998660 -9.954714 -9.943536 -9.930630 -9.927892 -9.921935 -9.920227 -9.201497 -9.193735 -9.193437 -7.028039 -7.020374 -7.020077 -7.013160 -7.013065 -7.005587 -7.005295 -7.005225 -7.004925 -1.030400 -0.957809 -0.871708 -0.854326 -0.795775 -0.759102 -0.753394 -0.715484 -0.704758 -0.664822 -0.610349 -0.597385 -0.554536 -0.538004 -0.520857 -0.468319 -0.458181 -0.436903 -0.436156 -0.425199 -0.423645 -0.410681 -0.399627 -0.397842 -0.395308 -0.366003 -0.358572 -0.352108 -0.334189 -0.328208 -0.310083 -0.298512 -0.296903 -0.289427 -0.275023 -0.270031 -0.261224 -0.246638 -0.243890 -0.240087 -0.221440 -0.092993 -0.088651 -0.055186 -0.054953 -0.015234 -0.010106 0.038359 0.059842 0.093100 0.094766 0.096667 0.122093 0.134090 0.137047 0.141454 0.154632 0.161251 0.163568 0.175517 0.205904 0.215815 0.223908 0.230920 0.235781 0.253224 0.263281 0.269870 0.289984 0.293882 0.298653 0.315393 0.319822 0.345348 0.346415 0.354121 0.357119 0.358145 0.382289 0.387907 0.390114 0.393114 0.395118 0.415887 0.427613 0.443862 0.461035 0.475342 0.498137 0.501606 0.525133 0.545805 0.553915 0.574875 0.586692 0.600508 0.612434 0.613189 0.621613 0.642406 0.645205 0.656383 0.689241 0.690457 0.719068 0.721799 0.739563 0.751920 0.764816 0.779365 0.835867 0.838210 0.865962 0.871547 0.896352 0.912022 0.929956 0.955597 0.975020 0.981017 0.993688 1.011624 1.047400 1.050942 1.070207 1.082076 1.142857 1.164272 1.168120 1.261918 1.305679 1.344692 1.386324 1.449674 1.676909 1.725309 5.854861 5.865885 5.886387 5.894305 5.899254 5.905739 5.911727 5.912528 5.928958 8.636910 8.690049 8.752649 22.257394 22.356654 22.474075 22.529601 22.559464 22.564127 22.643607 22.669287 22.758103 31.453445 41.514621 41.521362 217.520108 217.566943 217.640159</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="190">137.016822 137.016928 137.016929 29.114733 29.117361 22.046052 15.962772 15.959879 15.956689 15.954369 15.958099 15.954487 15.955556 15.955496 15.953771 21.398030 21.398293 21.398309 20.478289 20.478454 20.478470 20.497527 20.497941 20.497802 20.497807 20.498230 20.498248 2.453066 2.727952 2.058186 2.167637 1.687493 3.125309 3.164343 1.825950 1.752524 1.687853 2.042154 1.724178 1.623484 1.826937 1.600492 1.526841 1.587832 1.434011 1.646845 1.813740 1.593357 1.726432 1.933007 1.683101 1.310692 1.260312 1.762163 1.329175 1.563008 1.950425 1.740100 2.227983 2.346964 2.334029 2.338944 2.555335 2.576874 1.508508 2.475473 1.898848 1.703173 2.999009 1.974488 1.599186 2.587977 2.372824 2.071611 2.486616 1.469384 1.537090 1.874520 1.644594 1.185074 1.119435 1.289290 1.370821 1.552288 0.939471 2.271991 1.796743 1.526990 1.370773 1.369183 1.299984 1.624207 1.300721 1.541467 2.094496 1.325350 1.318979 1.400960 2.526215 2.121916 1.928476 2.334848 2.081574 1.470952 2.158387 1.532534 1.745263 1.653772 1.656282 1.879323 2.492536 2.199516 1.742105 2.384284 2.339261 1.696024 2.880283 2.139527 2.795361 2.805173 2.494623 2.225896 3.204834 3.221335 2.838136 2.101008 3.019797 2.301156 2.481333 2.860314 2.992073 3.001226 3.101707 3.264503 2.718209 2.705638 2.787638 3.134337 3.014792 2.989094 2.905363 3.125091 2.956056 3.076288 2.966097 3.119007 3.712167 3.206981 2.919596 3.107789 2.604163 2.648575 2.628014 2.911154 3.525413 2.811767 2.916388 3.449506 3.047661 3.591769 3.048992 4.926390 5.406652 16.521854 16.528309 16.545667 16.515280 16.552290 16.556304 16.541793 16.553249 16.510647 34.786650 34.773971 34.812790 57.408899 57.393970 57.399497 57.392626 57.405346 57.400263 57.395388 57.396388 57.382567 80.073440 105.848950 105.842239 561.727929 561.776611 561.863724</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.925704140938D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2950.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-20T00:37:12.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="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 Cl Cl O O N C C C C C C C C C H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="23">0.161820 0.164455 0.171066 -0.319294 -0.226182 -0.370672 0.467553 0.320309 -0.343759 -0.310430 -1.033647 -0.241191 -0.224450 0.285053 -0.614597 0.256683 0.308110 0.237094 0.237657 0.338529 0.234930 0.266493 0.234469</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="63">-14.04791 -10.08483 -10.06672 -9.99866 -9.95471 -9.94354 -9.93063 -9.92789 -9.92194 -9.92023 -9.20150 -9.19374 -9.19344 -7.02804 -7.02037 -7.02008 -7.01316 -7.01307 -7.00559 -7.00530 -7.00523 -7.00493 -1.03040 -0.95781 -0.87171 -0.85433 -0.79577 -0.75910 -0.75339 -0.71548 -0.70476 -0.66482 -0.61035 -0.59739 -0.55454 -0.53800 -0.52086 -0.46832 -0.45818 -0.43690 -0.43616 -0.42520 -0.42365 -0.41068 -0.39963 -0.39784 -0.39531 -0.36600 -0.35857 -0.35211 -0.33419 -0.32821 -0.31008 -0.29851 -0.29690 -0.28943 -0.27502 -0.27003 -0.26122 -0.24664 -0.24389 -0.24009 -0.22144</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="122">-0.09299 -0.08865 -0.05519 -0.05495 -0.01523 -0.01011 0.03836 0.05984 0.09310 0.09477 0.09667 0.12209 0.13409 0.13705 0.14145 0.15463 0.16125 0.16357 0.17552 0.20590 0.21582 0.22391 0.23092 0.23578 0.25322 0.26328 0.26987 0.28998 0.29388 0.29865 0.31539 0.31982 0.34535 0.34642 0.35412 0.35712 0.35814 0.38229 0.38791 0.39011 0.39311 0.39512 0.41589 0.42761 0.44386 0.46103 0.47534 0.49814 0.50161 0.52513 0.54580 0.55392 0.57487 0.58669 0.60051 0.61243 0.61319 0.62161 0.64241 0.64520 0.65638 0.68924 0.69046 0.71907 0.72180 0.73956 0.75192 0.76482 0.77936 0.83587 0.83821 0.86596 0.87155 0.89635 0.91202 0.92996 0.95560 0.97502 0.98102 0.99369 1.01162 1.04740 1.05094 1.07021 1.08208 1.14286 1.16427 1.16812 1.26192 1.30568 1.34469 1.38632 1.44967 1.67691 1.72531 5.85486 5.86588 5.88639 5.89430 5.89925 5.90574 5.91173 5.91253 5.92896 8.63691 8.69005 8.75265 22.25739 22.35665 22.47407 22.52960 22.55946 22.56413 22.64361 22.66929 22.75810 31.45345 41.51462 41.52136 217.52011 217.56694 217.64016</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="190">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="190">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="190">-100.72257 -100.71506 -100.71477 -18.82615 -18.76431 -14.04791 -10.08483 -10.06672 -9.99866 -9.95471 -9.94354 -9.93063 -9.92789 -9.92194 -9.92023 -9.20150 -9.19374 -9.19344 -7.02804 -7.02037 -7.02008 -7.01316 -7.01307 -7.00559 -7.00530 -7.00523 -7.00493 -1.03040 -0.95781 -0.87171 -0.85433 -0.79577 -0.75910 -0.75339 -0.71548 -0.70476 -0.66482 -0.61035 -0.59739 -0.55454 -0.53800 -0.52086 -0.46832 -0.45818 -0.43690 -0.43616 -0.42520 -0.42365 -0.41068 -0.39963 -0.39784 -0.39531 -0.36600 -0.35857 -0.35211 -0.33419 -0.32821 -0.31008 -0.29851 -0.29690 -0.28943 -0.27502 -0.27003 -0.26122 -0.24664 -0.24389 -0.24009 -0.22144 -0.09299 -0.08865 -0.05519 -0.05495 -0.01523 -0.01011 0.03836 0.05984 0.09310 0.09477 0.09667 0.12209 0.13409 0.13705 0.14145 0.15463 0.16125 0.16357 0.17552 0.20590 0.21582 0.22391 0.23092 0.23578 0.25322 0.26328 0.26987 0.28998 0.29388 0.29865 0.31539 0.31982 0.34535 0.34642 0.35412 0.35712 0.35814 0.38229 0.38791 0.39011 0.39311 0.39512 0.41589 0.42761 0.44386 0.46103 0.47534 0.49814 0.50161 0.52513 0.54580 0.55392 0.57487 0.58669 0.60051 0.61243 0.61319 0.62161 0.64241 0.64520 0.65638 0.68924 0.69046 0.71907 0.72180 0.73956 0.75192 0.76482 0.77936 0.83587 0.83821 0.86596 0.87155 0.89635 0.91202 0.92996 0.95560 0.97502 0.98102 0.99369 1.01162 1.04740 1.05094 1.07021 1.08208 1.14286 1.16427 1.16812 1.26192 1.30568 1.34469 1.38632 1.44967 1.67691 1.72531 5.85486 5.86588 5.88639 5.89430 5.89925 5.90574 5.91173 5.91253 5.92896 8.63691 8.69005 8.75265 22.25739 22.35665 22.47407 22.52960 22.55946 22.56413 22.64361 22.66929 22.75810 31.45345 41.51462 41.52136 217.52011 217.56694 217.64016</array>
                        <matrix cols="190"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="190">0.39718 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 -0.11684 -0.00012 -0.00012 0.00121 0.00000 0.00000 0.00010 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 -0.00030 -0.00218 0.01547 -0.00641 0.02839 -0.00058 0.00373 -0.00668 0.00190 -0.00873 -0.00191 0.00508 -0.00681 -0.00077 0.00507 -0.00342 0.00101 0.00469 -0.00008 -0.00028 -0.00176 0.00497 0.00191 -0.00019 0.00012 -0.00002 0.00004 -0.00141 -0.00042 0.00004 0.00007 0.00045 -0.00005 -0.00002 0.00131 0.00000 -0.00005 0.00044 0.00000 0.00000 -0.00494 -0.00009 0.00012 0.00789 0.00009 -0.00001 0.00113 0.00042 0.00031 0.00002 -0.00021 -0.00035 -0.00042 -0.00023 0.00339 -0.00348 0.00016 0.00184 0.00024 -0.00076 0.00018 0.00586 0.00421 0.00276 -0.00007 0.00276 -0.00049 0.00004 -0.00045 -0.00008 0.00087 -0.00043 -0.00276 -0.00225 -0.00444 -0.00147 0.00563 -0.00018 -0.00216 -0.00087 -0.00096 0.00176 -0.00253 -0.00765 0.00029 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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">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="190">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="190">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="190">0.74387 1.22396 0.97504 1.01047 1.09549 0.90728 1.78483 1.79864 1.80322 0.22914 0.22759 0.22727 0.69069 0.87131 0.92969 0.56958 0.88082 0.94913 0.74387 1.22397 0.97489 1.01115 1.09283 0.91323 1.79838 1.80006 1.78809 0.22790 0.22767 0.22892 0.86517 0.88762 0.73188 0.85830 0.90410 0.64864 0.74387 1.22397 0.97488 1.01116 1.09283 0.91318 1.79800 1.80097 1.78756 0.22794 0.22757 0.22897 0.86021 0.89964 0.72506 0.85075 0.92081 0.63868 1.13226 0.85942 0.94057 0.88774 0.97356 1.21552 1.26784 0.16554 0.40663 0.47898 1.13252 0.85919 0.97422 0.85161 1.26049 1.04635 1.07964 0.42238 0.23313 0.40660 1.15909 0.83128 0.82200 0.69411 0.96038 0.97341 1.19329 0.09039 0.16524 0.47894 1.17431 0.81396 0.74963 0.34647 0.92367 0.84146 0.84606 -0.04261 -0.32966 0.22074 1.17446 0.81390 0.77510 0.32036 0.77984 0.92068 0.82411 -0.07010 -0.04637 0.18738 1.17440 0.81401 0.75603 0.55069 0.93055 0.93166 0.74484 0.13770 0.04665 0.23182 1.17433 0.81407 0.75211 0.54464 0.96600 0.89883 0.77015 0.09278 0.05658 0.24349 1.17487 0.81364 0.70081 1.15398 0.72895 0.88811 0.74376 0.20847 0.17038 0.19328 1.17438 0.81416 0.75377 0.52953 0.93694 0.91198 0.76710 0.10129 0.01207 0.24336 1.17443 0.81409 0.75783 0.54674 0.91343 0.94867 0.73561 -0.04347 0.13402 0.23487 1.17454 0.81433 0.79996 0.13284 0.79193 0.87478 0.79357 0.11707 0.04826 0.15247 1.17423 0.81445 0.73234 0.70051 0.75421 0.98337 0.95556 0.06762 0.21876 0.20488 0.51120 0.23195 0.50364 0.18602 0.51451 0.24798 0.51452 0.24822 0.48584 0.16777 0.51057 0.25355 0.50497 0.22446 0.51058 0.25369</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 Cl Cl O O N C C C C C C C C C H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="23">0.081965 0.073337 0.073945 -0.328062 -0.266123 -0.368130 0.455961 0.320647 -0.318339 -0.312989 -0.776240 -0.244585 -0.216239 0.300261 -0.605939 0.256849 0.310340 0.237509 0.237258 0.346385 0.235882 0.270571 0.235737</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">5.04369769e-01 1.80872415e-01 -3.52586491e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.2820 0.4597 -0.0896</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.3649</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-89.1265 -107.8709 -111.1316</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-15.1122 0.2595 -0.4045</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">13.5832 -5.1612 -8.4220 -15.1122 0.2595 -0.4045</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">99.8433 158.8260 -0.7080 10.1603 21.5242 -0.0662 28.7171 38.0947 -2.4421 0.0996</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2792.0877 -2102.8152 -455.0007 -316.3846 -1.3781 -267.7115 19.4999 -6.3818 26.4135 -890.8592 -637.5055 -450.6813 5.2117 -0.6959 -60.1493</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">-1932.1863897</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.062E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.156E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">10.0987615,-3.8372268,-6.2615347,-11.2355703,0.1928959,-0.3007238</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C9H8Cl3N1O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.5043698 0.1808724 -0.0352586</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="-2.9799858"
                        y3="-2.39564788"
                        z3="0.08265396">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000007399 0.000006089 0.000011925</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000053958 0.000037301 0.000092450</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000024738 -0.000006850 0.000068468</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000036722 -0.000010429 0.000000241</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000036215 0.000003072 -0.000002180</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000000488 -0.000005783 0.000018331</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000005354 0.000066788 0.000022899</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000013664 -0.000042539 -0.000003835</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000002904 0.000000633 0.000003524</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000022356 -0.000019833 -0.000006922</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000014242 -0.000051100 -0.000173857</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000006654 0.000003906 -0.000004783</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000024229 0.000021796 -0.000001676</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000052817 0.000021237 -0.000007090</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000007678 -0.000011983 -0.000003038</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000000962 0.000014250 0.000000313</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000016711 0.000001476 0.000000129</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000005978 0.000010620 -0.000004700</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000007937 0.000004349 -0.000007681</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000006148 -0.000003335 -0.000006549</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000001586 -0.000009215 0.000002554</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000001364 -0.000014050 -0.000000589</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000002196 -0.000016399 0.000002065</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-0.41567814"
                        y3="-2.30104144"
                        z3="-1.47360133"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="-0.38182047"
                        y3="-2.19359997"
                        z3="1.56986931"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.02538418"
                        y3="-0.04871132"
                        z3="-0.03927181"/>
                  <atom elementType="O"
                        id="a5"
                        x3="2.68200757"
                        y3="1.68514208"
                        z3="0.01622074"/>
                  <atom elementType="N"
                        id="a6"
                        x3="3.19021699"
                        y3="-0.61397417"
                        z3="0.01621726"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.35932124"
                        y3="-0.07429883"
                        z3="-0.01746494"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.15647034"
                        y3="0.70627574"
                        z3="-0.04944739"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.59727857"
                        y3="0.6151016"
                        z3="-0.03674235"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.20174885"
                        y3="2.1176226"
                        z3="-0.0971074"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.29248774"
                        y3="-1.58037543"
                        z3="0.03517278"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.65024468"
                        y3="2.02283546"
                        z3="-0.08402779"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.45307313"
                        y3="2.7686446"
                        z3="-0.11331936"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.36027233"
                        y3="0.47491935"
                        z3="0.00071144"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.64908195"
                        y3="-0.4835373"
                        z3="0.05158744"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.52518114"
                        y3="0.03945105"
                        z3="-0.01365261"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.73152949"
                        y3="2.6818416"
                        z3="-0.11749219"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.62118409"
                        y3="2.52747806"
                        z3="-0.09743198"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.48460378"
                        y3="3.86278376"
                        z3="-0.14946387"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.74536566"
                        y3="-1.53358285"
                        z3="0.00500555"/>
                  <atom elementType="H"
                        id="a21"
                        x3="5.06810879"
                        y3="-0.95492371"
                        z3="0.95906417"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.89934841"
                        y3="0.58886575"
                        z3="0.06292833"/>
                  <atom elementType="H"
                        id="a23"
                        x3="5.1110626"
                        y3="-0.94606778"
                        z3="-0.83950596"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">260.4607999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H8Cl3NO2/c1-13-8(14)15-7-5-3-2-4-6(7)9(10,11)12/h2-5,13H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,12,13,9,10,7,8,14,11,1,2,3,6,5,4/E:(10,11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,14.1/rA:23ClClClOO1NC3C3C3C3CC3C3C3CHHHHHHHH/rB:;;;;;;s4s7;s7;s8;s1s2s3s7;s9;s10s12;s4s5s6;s6;s9;s10;s12;s13;s6;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2030</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000260212</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">63</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C9H8Cl3NO2)]</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="-2.97999"
                        y3="-2.39565"
                        z3="0.08265"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-0.41568"
                        y3="-2.30104"
                        z3="-1.4736"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="-0.38182"
                        y3="-2.1936"
                        z3="1.56987"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.02538"
                        y3="-0.04871"
                        z3="-0.03927"/>
                  <atom elementType="O"
                        id="a5"
                        x3="2.68201"
                        y3="1.68514"
                        z3="0.01622"/>
                  <atom elementType="N"
                        id="a6"
                        x3="3.19022"
                        y3="-0.61397"
                        z3="0.01622"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.35932"
                        y3="-0.0743"
                        z3="-0.01747"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.15647"
                        y3="0.70628"
                        z3="-0.04945"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.59728"
                        y3="0.6151"
                        z3="-0.03674"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.20175"
                        y3="2.11762"
                        z3="-0.09711"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.29249"
                        y3="-1.58038"
                        z3="0.03517"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.65025"
                        y3="2.02284"
                        z3="-0.08403"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.45307"
                        y3="2.76865"
                        z3="-0.11332"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.36027"
                        y3="0.47492"
                        z3="0.00071"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.64908"
                        y3="-0.48354"
                        z3="0.05159"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.52518"
                        y3="0.03945"
                        z3="-0.01365"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.73153"
                        y3="2.68184"
                        z3="-0.11749"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.62118"
                        y3="2.52748"
                        z3="-0.09743"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.4846"
                        y3="3.86278"
                        z3="-0.14946"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.74537"
                        y3="-1.53358"
                        z3="0.00501"/>
                  <atom elementType="H"
                        id="a21"
                        x3="5.06811"
                        y3="-0.95492"
                        z3="0.95906"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.89935"
                        y3="0.58887"
                        z3="0.06293"/>
                  <atom elementType="H"
                        id="a23"
                        x3="5.11106"
                        y3="-0.94607"
                        z3="-0.83951"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
               </bondArray>
               <formula concise="C9H8Cl3NO2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">260.4607999999999</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/C9H8Cl3NO2/c1-13-8(14)15-7-5-3-2-4-6(7)9(10,11)12/h2-5,13H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,12,13,9,10,7,8,14,11,1,2,3,6,5,4/E:(10,11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,14.1/rA:23ClClClOO1NC3C3C3C3CC3C3C3CHHHHHHHH/rB:;;;;;;s4s7;s7;s8;s1s2s3s7;s9;s10s12;s4s5s6;s6;s9;s10;s12;s13;s6;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9567.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=000260212-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">000260212</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 35 35 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="23">34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">3 3 3 0 0 2 0 0 0 0 0 0 0 0 0 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">0.000352 0.000079 0.111870 0.035687</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-5.147882e-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">1351.8820421871</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">190</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">428</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">190</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">68</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">68</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="-2.979986"
                                 y3="-2.395648"
                                 z3="0.082654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-0.415678"
                                 y3="-2.301041"
                                 z3="-1.473601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="-0.38182"
                                 y3="-2.1936"
                                 z3="1.569869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.025384"
                                 y3="-0.048711"
                                 z3="-0.039272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.682008"
                                 y3="1.685142"
                                 z3="0.016221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="3.190217"
                                 y3="-0.613974"
                                 z3="0.016217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.359321"
                                 y3="-0.074299"
                                 z3="-0.017465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.15647"
                                 y3="0.706276"
                                 z3="-0.049447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.597279"
                                 y3="0.615102"
                                 z3="-0.036742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.201749"
                                 y3="2.117623"
                                 z3="-0.097107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.292488"
                                 y3="-1.580375"
                                 z3="0.035173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.650245"
                                 y3="2.022835"
                                 z3="-0.084028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.453073"
                                 y3="2.768645"
                                 z3="-0.113319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.360272"
                                 y3="0.474919"
                                 z3="0.000711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.649082"
                                 y3="-0.483537"
                                 z3="0.051587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.525181"
                                 y3="0.039451"
                                 z3="-0.013653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.731529"
                                 y3="2.681842"
                                 z3="-0.117492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.621184"
                                 y3="2.527478"
                                 z3="-0.097432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.484604"
                                 y3="3.862784"
                                 z3="-0.149464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.745366"
                                 y3="-1.533583"
                                 z3="0.005006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="5.068109"
                                 y3="-0.954924"
                                 z3="0.959064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.899348"
                                 y3="0.588866"
                                 z3="0.062928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.111063"
                                 y3="-0.946068"
                                 z3="-0.839506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                        </bondArray>
                        <formula concise="C9H8Cl3NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">260.4607999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H8Cl3NO2/c1-13-8(14)15-7-5-3-2-4-6(7)9(10,11)12/h2-5,13H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,12,13,9,10,7,8,14,11,1,2,3,6,5,4/E:(10,11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,14.1/rA:23ClClClOO1NC3C3C3C3CC3C3C3CHHHHHHHH/rB:;;;;;;s4s7;s7;s8;s1s2s3s7;s9;s10s12;s4s5s6;s6;s9;s10;s12;s13;s6;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="276">0.000000 3.001092 0.000000 3.000516 3.045554 0.000000 4.643917 3.034296 3.028218 0.000000 6.979644 5.263543 5.181265 2.398693 0.000000 6.422630 4.250674 4.203392 2.238103 2.354615 0.000000 2.832885 2.822973 2.822512 2.384942 4.407846 4.581559 0.000000 4.196621 3.337568 3.329001 1.402458 3.003240 3.598289 1.434284 0.000000 3.037324 3.915078 3.921513 3.682980 5.386897 5.916802 1.417105 2.442544 0.000000 5.302879 4.633044 4.625784 2.490422 2.918208 4.356592 2.480088 1.412877 2.828388 0.000000 1.874720 1.888003 1.886969 2.779221 5.143985 4.585732 1.508477 2.554696 2.554950 3.857771 0.000000 4.433904 5.061631 5.065516 4.219426 5.343876 6.408885 2.463511 2.820184 1.409522 2.450365 3.852380 0.000000 5.388858 5.350539 5.348325 3.753096 4.276641 5.746219 2.846104 2.436929 2.439840 1.410640 4.354516 1.410784 0.000000 6.063433 4.193501 4.135495 1.434473 1.252356 1.369210 3.759966 2.527851 4.959674 3.044995 4.191429 5.244855 4.451492 0.000000 7.865101 5.592970 5.526253 3.650824 2.928105 1.465112 6.022720 4.951686 7.329704 5.506242 6.041985 7.718838 6.916659 2.481910 0.000000 2.497242 4.156725 4.168306 4.551491 6.421712 6.747179 2.168848 3.434261 1.092204 3.920582 2.758829 2.168935 3.428128 5.901559 8.191236 0.000000 6.292560 5.290013 5.277942 2.747433 2.194461 4.114052 3.460921 2.167033 3.919043 1.090764 4.720852 3.445549 2.186330 2.745412 5.039388 5.011247 0.000000 4.967971 5.956820 5.963384 5.313260 6.360242 7.501788 3.448429 3.914502 2.170080 3.443910 4.723861 1.094334 2.181541 6.324591 8.802597 2.491288 4.355496 0.000000 6.438790 6.394426 6.391559 4.648868 4.704278 6.474779 3.941287 3.426001 3.434849 2.166575 5.449677 2.179085 1.095190 5.126720 7.520175 4.335928 2.511353 2.520064 0.000000 5.790409 3.573160 3.558611 2.272695 3.219368 1.021616 4.356429 3.666140 5.758684 4.693316 4.038238 6.462867 6.012492 2.045091 2.174604 6.464870 4.673366 7.552196 6.858373 0.000000 8.222871 6.148318 5.622199 4.261634 3.681356 2.128776 6.560561 5.574308 7.887635 6.190916 6.457705 8.338350 7.585564 3.208625 1.105126 8.705148 5.761160 9.420569 8.208361 2.576860 0.000000 8.425652 6.241954 6.156600 3.927410 2.473984 2.090487 6.294219 5.058429 7.497335 5.327654 6.560885 7.685975 6.718315 2.542393 1.101276 8.442773 4.667313 8.739760 7.177638 3.024530 1.792994 0.000000 8.271441 5.725635 6.126434 4.258920 3.681826 2.128896 6.580395 5.576857 7.905708 6.177648 6.494065 8.344042 7.577224 3.208118 1.105173 8.731437 5.732657 9.427000 8.191705 2.579709 1.799105 1.793107 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C9H8Cl3NO2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="3.25515"
                                 y3="-1.113325"
                                 z3="-0.038602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="0.756683"
                                 y3="-1.652081"
                                 z3="1.534281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="0.697223"
                                 y3="-1.654677"
                                 z3="-1.510691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.229209"
                                 y3="0.090802"
                                 z3="0.042457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.286234"
                                 y3="1.320914"
                                 z3="-0.053488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-3.166651"
                                 y3="-1.029462"
                                 z3="0.021657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.076939"
                                 y3="0.697461"
                                 z3="0.00253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.289844"
                                 y3="1.131942"
                                 z3="0.019898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.087785"
                                 y3="1.690554"
                                 z3="-0.009348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.620425"
                                 y3="2.505596"
                                 z3="0.023524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.411858"
                                 y3="-0.773356"
                                 z3="-0.00297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.765574"
                                 y3="3.062751"
                                 z3="-0.006046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.413486"
                                 y3="3.465147"
                                 z3="0.009663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.655136"
                                 y3="0.240371"
                                 z3="-0.003108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.607865"
                                 y3="-1.291528"
                                 z3="-0.006153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.13512"
                                 y3="1.380976"
                                 z3="-0.021984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.669911"
                                 y3="2.802646"
                                 z3="0.033854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.567949"
                                 y3="3.806835"
                                 z3="-0.015961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.153762"
                                 y3="4.529093"
                                 z3="0.011699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.493897"
                                 y3="-1.797444"
                                 z3="0.057775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.886409"
                                 y3="-1.885835"
                                 z3="-0.895263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-5.133511"
                                 y3="-0.32473"
                                 z3="-0.04867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.931163"
                                 y3="-1.831264"
                                 z3="0.902457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                        </bondArray>
                        <formula concise="C9H8Cl3NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">260.4607999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H8Cl3NO2/c1-13-8(14)15-7-5-3-2-4-6(7)9(10,11)12/h2-5,13H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,12,13,9,10,7,8,14,11,1,2,3,6,5,4/E:(10,11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,14.1/rA:23ClClClOO1NC3C3C3C3CC3C3C3CHHHHHHHH/rB:;;;;;;s4s7;s7;s8;s1s2s3s7;s9;s10s12;s4s5s6;s6;s9;s10;s12;s13;s6;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5559707 0.3401633 0.2445125</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= 7021 NPrTT= 34266 LenC2= 6126 LenP2D= 19263.</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= 190 RedAO= T EigKep= 6.49D-04 NBF= 190</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190</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= 182 182 182 182 183 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">-1931.88648150011</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1930.08168222433</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.804799275782</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1931.54681030273</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.465128078400</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1932.12922411906</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.582413816330</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1932.12174370022</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.007480418838</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1932.16094237817</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.039198677949</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1932.18488794777</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.023945569601</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1932.18621418155</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001326233777</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1932.18638659338</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000172411832</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1932.18639757200</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010978615</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1932.18639972725</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002155251</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1932.18631966600</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000080061246</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1932.18631999927</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000333261</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1932.18631969313</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000306136</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1932.18632020203</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000508901</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1932.18632022715</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000025123</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1932.18632022903</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001872</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1932.18632022921</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000184</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1932.18632022925</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000040</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1932.18632022927</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000017</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">-1932.18632023</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.925704138082e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.272487863776e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.062715363278e+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=168242909.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      129484 IEndB=      129484 NGot=   939524096 MDV=   774765028</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   774765028 LenY=   774728487</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=  18145 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= 939523672 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=168120556.</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= 18145 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= 1.15D-14 1.39D-09 XBig12= 3.39D+02 9.41D+00.</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= 1.15D-14 1.39D-09 XBig12= 1.17D+02 3.00D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 2 Test12= 1.15D-14 1.39D-09 XBig12= 6.77D-01 1.35D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 3 Test12= 1.15D-14 1.39D-09 XBig12= 6.43D-04 3.03D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">62 vectors produced by pass 4 Test12= 1.15D-14 1.39D-09 XBig12= 3.12D-07 6.82D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">13 vectors produced by pass 5 Test12= 1.15D-14 1.39D-09 XBig12= 3.32D-11 5.79D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.15D-14 1.39D-09 XBig12= 4.11D-15 6.35D-09.</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 354 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 142.81 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">175.141 15.904 166.797 -0.242 -0.430 86.484</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">313.426 18.610 323.113 -0.495 -1.999 154.885</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">PT1150.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-20T00:42:13.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="68">-100.72256 -100.71503 -100.71474 -18.82615 -18.76433 -14.04793 -10.08482 -10.06673 -9.99867 -9.95472 -9.94354 -9.93064 -9.92790 -9.92195 -9.92024 -9.20149 -9.19372 -9.19342 -7.02803 -7.02036 -7.02006 -7.01316 -7.01306 -7.00557 -7.00528 -7.00520 -7.00491 -1.03041 -0.95782 -0.87172 -0.85432 -0.79578 -0.75910 -0.75338 -0.71549 -0.70476 -0.66483 -0.61035 -0.59739 -0.55454 -0.53801 -0.52086 -0.46832 -0.45818 -0.43691 -0.43616 -0.42519 -0.42365 -0.41068 -0.39963 -0.39785 -0.39531 -0.36601 -0.35858 -0.35212 -0.33419 -0.32821 -0.31008 -0.29850 -0.29689 -0.28942 -0.27501 -0.27001 -0.26121 -0.24664 -0.24390 -0.24010 -0.22145</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="122">-0.09298 -0.08865 -0.05520 -0.05494 -0.01524 -0.01011 0.03834 0.05983 0.09308 0.09476 0.09666 0.12209 0.13411 0.13703 0.14144 0.15462 0.16133 0.16357 0.17552 0.20585 0.21586 0.22389 0.23089 0.23571 0.25307 0.26326 0.26987 0.28991 0.29382 0.29861 0.31539 0.31982 0.34535 0.34641 0.35413 0.35712 0.35810 0.38230 0.38792 0.39010 0.39306 0.39508 0.41590 0.42764 0.44392 0.46103 0.47538 0.49810 0.50161 0.52515 0.54582 0.55393 0.57490 0.58670 0.60052 0.61248 0.61325 0.62166 0.64240 0.64520 0.65645 0.68927 0.69050 0.71907 0.72181 0.73960 0.75198 0.76485 0.77939 0.83589 0.83822 0.86595 0.87154 0.89635 0.91205 0.92995 0.95559 0.97499 0.98103 0.99368 1.01163 1.04739 1.05095 1.07024 1.08203 1.14281 1.16422 1.16807 1.26192 1.30568 1.34465 1.38638 1.44969 1.67686 1.72529 5.85485 5.86591 5.88640 5.89434 5.89928 5.90575 5.91176 5.91254 5.92897 8.63692 8.69006 8.75265 22.25738 22.35663 22.47407 22.52959 22.55945 22.56412 22.64359 22.66928 22.75809 31.45343 41.51461 41.52135 217.52013 217.56697 217.64017</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 Cl Cl O O N C C C C C C C C C H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="23">0.081926 0.073261 0.073894 -0.327983 -0.266073 -0.368273 0.455841 0.320606 -0.318359 -0.312769 -0.776127 -0.244608 -0.216198 0.300151 -0.605873 0.256923 0.310306 0.237521 0.237260 0.346401 0.235879 0.270556 0.235739</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="15">Cl Cl Cl O O N C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">0.081926 0.073261 0.073894 -0.327983 -0.266073 -0.021873 0.455841 0.320606 -0.061436 -0.002463 -0.776127 -0.007087 0.021062 0.300151 0.136302</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">-5.34701473e-01 4.18201870e-02 3.36404484e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.75141360e+02 1.59037091e+01 1.66797485e+02 -2.41849957e-01 -4.29989023e-01 8.64837462e+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">-11.9730 -8.3697 -5.2687 -0.0016 0.0009 0.0010 9.4429 30.1168 65.1766</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">4.7860 30.0316 65.1534 75.8273 101.3973 104.1326 156.0247 162.8803 190.7885 202.4517 241.6747 246.5221 264.7395 285.9685 320.5834 348.2395 380.2661 404.2467 454.1461 530.8927 598.0919 605.5200 606.7212 656.4539 671.3904 683.4854 718.5946 751.5749 778.8141 783.3045 845.5476 889.7199 902.1972 963.7037 995.5722 1047.5342 1067.9473 1111.4553 1126.5900 1151.1911 1174.8730 1187.2303 1196.8319 1236.9505 1283.3647 1371.3638 1433.9852 1434.8482 1457.5185 1469.7008 1483.4936 1516.3686 1583.3962 1599.7354 1706.6560 2986.4658 3066.6958 3117.1957 3142.9648 3162.9102 3185.1803 3201.2959 3561.0985</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="63">10.2276 5.5732 7.3305 6.2665 4.9578 1.1082 3.3634 9.4104 9.3691 9.4842 8.5900 13.7689 22.2440 5.8896 5.8612 8.4537 8.7944 7.6144 4.0121 3.9490 7.6560 7.0104 1.2424 4.5698 8.2957 9.3644 9.2208 2.3639 5.6483 1.7016 6.2213 1.4094 5.3106 1.3654 1.3164 2.5309 4.2335 2.4039 1.2856 1.7248 1.5278 1.4944 2.6033 2.9441 1.4495 11.0138 1.1905 2.1966 1.5489 1.8374 1.0432 1.4067 6.6810 6.3409 9.5058 1.0352 1.1027 1.0989 1.0871 1.0937 1.0952 1.0952 1.0777</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="63">0.0001 0.0030 0.0183 0.0212 0.0300 0.0071 0.0482 0.1471 0.2009 0.2290 0.2956 0.4930 0.9185 0.2838 0.3549 0.6040 0.7493 0.7331 0.4875 0.6558 1.6136 1.5144 0.2694 1.1603 2.2032 2.5774 2.8053 0.7867 2.0185 0.6151 2.6206 0.6574 2.5468 0.7471 0.7687 1.6363 2.8448 1.7497 0.9614 1.3468 1.2425 1.2411 2.1971 2.6540 1.4066 12.2037 1.4423 2.6645 1.9387 2.3383 1.3526 1.9057 9.8689 9.5608 16.3129 5.4397 6.1103 6.2910 6.3272 6.4464 6.5463 6.6126 8.0522</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="63">1.1027 7.3203 0.7086 3.1132 0.3083 0.2775 1.2408 0.5125 1.5847 0.6768 0.9158 0.2587 0.9658 9.8810 0.9911 14.2726 7.9887 5.5213 0.8649 13.8210 22.2706 26.8841 33.5709 179.2781 31.7864 91.3074 92.5432 97.0985 3.1889 6.0321 102.1255 9.6424 46.2803 1.8259 1.5701 17.3510 147.1655 167.1109 0.0052 97.3813 224.1114 214.6612 102.9770 71.0332 16.3163 0.5283 35.7292 124.9266 238.6704 12.4056 16.7281 150.7923 11.6647 48.5449 268.0138 70.2946 30.2901 3.8134 5.2582 14.2988 6.2613 8.9517 43.4917</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="23">17 17 17 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1</array>
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                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">260.4607999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H8Cl3NO2/c1-13-8(14)15-7-5-3-2-4-6(7)9(10,11)12/h2-5,13H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,12,13,9,10,7,8,14,11,1,2,3,6,5,4/E:(10,11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,14.1/rA:23ClClClOO1NC3C3C3C3CC3C3C3CHHHHHHHH/rB:;;;;;;s4s7;s7;s8;s1s2s3s7;s9;s10s12;s4s5s6;s6;s9;s10;s12;s13;s6;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
