<?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-KIMIK2029</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000295331</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">22-Apr-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="4.8735"
                        y3="-0.15461"
                        z3="-3.42931"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-2.23189"
                        y3="-1.52017"
                        z3="2.97924"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="-4.17355"
                        y3="3.07955"
                        z3="0.97396"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.59215"
                        y3="-2.14236"
                        z3="0.32409"/>
                  <atom elementType="O"
                        id="a5"
                        x3="0.42972"
                        y3="-2.03303"
                        z3="-2.60795"/>
                  <atom elementType="N"
                        id="a6"
                        x3="0.95916"
                        y3="-1.58947"
                        z3="-0.39235"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.23791"
                        y3="-0.96164"
                        z3="-0.54241"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.87676"
                        y3="-0.43324"
                        z3="0.61467"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.85912"
                        y3="-0.87336"
                        z3="-1.79797"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.1325"
                        y3="0.16851"
                        z3="0.47368"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.17885"
                        y3="-2.67019"
                        z3="-0.95285"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.14643"
                        y3="-2.05917"
                        z3="-1.42714"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.24267"
                        y3="-0.50375"
                        z3="1.96592"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.10981"
                        y3="-0.26256"
                        z3="-1.88499"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.76287"
                        y3="0.26155"
                        z3="-0.77134"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.18618"
                        y3="-0.89344"
                        z3="0.35139"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.5562"
                        y3="-0.48908"
                        z3="1.65354"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.41763"
                        y3="-0.06466"
                        z3="-0.75147"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.17621"
                        y3="0.74131"
                        z3="1.85387"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.03745"
                        y3="1.17281"
                        z3="-0.55145"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.40923"
                        y3="1.55716"
                        z3="0.73946"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.59208"
                        y3="-1.65606"
                        z3="0.56778"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.37389"
                        y3="-1.27355"
                        z3="-2.69863"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.63431"
                        y3="0.5769"
                        z3="1.35229"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.96722"
                        y3="-2.5528"
                        z3="-1.71897"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.05828"
                        y3="-3.75055"
                        z3="-0.71969"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.09046"
                        y3="-1.54281"
                        z3="2.29292"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.86076"
                        y3="-0.02639"
                        z3="2.74056"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.2711"
                        y3="0.01206"
                        z3="1.99007"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.73974"
                        y3="0.73307"
                        z3="-0.86586"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.12014"
                        y3="-0.3620"
                        z3="-1.75693"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.47263"
                        y3="1.06058"
                        z3="2.85618"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.22659"
                        y3="1.83348"
                        z3="-1.40082"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
               </bondArray>
               <formula concise="C15H12Cl3NO2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">332.5249999999998</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/C15H12Cl3NO2/c1-9-2-3-11(17)7-13(9)19-15(20)8-21-14-5-4-10(16)6-12(14)18/h2-7,19H,8H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,10,15,20,18,19,9,11,8,21,14,17,7,16,12,3,1,2,6,5,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.1/rA:33ClClClOO1NC3C3C3C3CC3CC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s6;s7;s7;s8;s4;s5s6s11;s8;s1s9;s10s14;s4;s2s16;s16;s17;s18;s3s19s20;s6;s9;s10;s11;s11;s13;s13;s13;s15;s18;s19;s20;/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-22391.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=000295331.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">000295331</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">35 35 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">3 3 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="34">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="34">1 2 3 4 4 5 6 6 6 7 7 8 8 9 9 10 10 11 11 11 13 13 13 14 15 16 16 17 18 18 19 19 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">14 17 21 11 16 12 7 12 22 8 9 10 13 14 23 15 24 12 25 26 27 28 29 15 30 17 18 19 20 31 21 32 21 33</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="34">1.7262 1.7105 1.7195 1.4422 1.3833 1.2146 1.4324 1.3971 1.0301 1.4234 1.4036 1.3996 1.4943 1.3946 1.0985 1.3986 1.0911 1.5345 1.1056 1.1118 1.0999 1.1 1.1003 1.3933 1.0888 1.4128 1.3988 1.3923 1.3984 1.0899 1.4006 1.0929 1.3973 1.0926</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="34">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="55">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="55">11 7 7 12 6 6 8 7 7 10 7 7 14 8 8 15 4 4 4 12 12 25 5 5 6 8 8 8 27 27 28 1 1 9 10 10 14 4 4 17 2 2 16 16 16 20 17 17 21 18 18 21 3 3 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="55">16 12 22 22 8 9 9 10 13 13 14 23 23 15 24 24 12 25 26 25 26 26 6 11 11 27 28 29 28 29 29 9 15 15 14 30 30 17 18 18 16 19 19 20 31 31 21 32 32 21 33 33 19 20 20</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="55">118.0976 126.0908 116.3667 117.473 118.5681 121.089 120.3414 118.7117 121.8094 119.4788 118.7036 120.997 120.2993 121.5105 119.5014 118.9881 112.0512 111.7364 101.5971 111.0643 110.9835 109.0163 125.2496 120.6968 114.0386 111.8477 112.203 111.866 106.1625 108.31 106.0976 118.6838 118.9581 122.3581 118.3743 120.6939 120.9317 112.8968 126.1879 120.9142 119.482 120.3729 120.1448 119.0034 121.3683 119.6274 118.3175 120.7245 120.9581 119.5704 120.0424 120.3871 118.7596 119.1954 122.0449</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="73">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="73">16 16 16 11 11 12 12 22 22 7 7 22 22 6 6 9 9 6 6 8 8 7 7 13 13 7 7 7 10 10 10 7 7 23 23 8 8 24 24 4 4 25 25 26 26 1 1 9 9 4 4 18 18 4 4 17 17 2 2 16 16 16 16 31 31 17 17 32 32 18 18 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="73">4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="73">11 11 11 16 16 7 7 7 7 12 12 12 12 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 13 13 14 14 14 14 15 15 15 15 12 12 12 12 12 12 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="73">12 25 26 17 18 8 9 8 9 5 11 5 11 10 13 10 13 14 23 14 23 15 24 15 24 27 28 29 27 28 29 1 15 1 15 14 30 14 30 5 6 5 6 5 6 10 30 10 30 2 19 2 19 20 31 20 31 21 32 21 32 21 33 21 33 3 20 3 20 3 19 3 19</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="73">78.7617 -46.6156 -162.7134 179.5309 -0.8669 174.3512 -6.0927 -2.5243 177.0318 2.1266 -179.2792 178.9712 -2.4346 179.3473 -0.7252 -0.2122 179.7153 -179.4157 0.723 0.1325 -179.7288 0.1424 -179.9362 -179.7868 0.1345 62.2488 -178.5706 -59.4602 -117.8243 1.3564 120.4667 179.9853 0.0208 -0.1524 179.8831 0.0058 179.9619 -179.9159 0.0402 -155.9995 25.3356 -30.2538 151.0813 91.1917 -87.4731 179.9452 -0.0108 -0.0904 179.9536 0.6602 -179.5319 -178.9656 0.8423 179.7431 -0.6088 -0.6841 178.9641 179.3752 -0.6159 -0.431 179.5779 0.135 -179.9882 -179.5194 0.3574 -179.9686 -0.1171 0.0224 179.874 -179.8811 0.268 0.2426 -179.6084</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="73">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">172</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">198</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">33</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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= 13203 NPrTT= 65454 LenC2= 10979 LenP2D= 34014.</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= 258 RedAO= T EigKep= 4.81D-04 NBF= 258</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258</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 9 out of a maximum of 172</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="93">0.00352 0.00729 0.01138 0.01304 0.01487 0.01501 0.01727 0.01849 0.01903 0.01987 0.01996 0.02061 0.02082 0.02093 0.02100 0.02101 0.02101 0.02110 0.02117 0.02126 0.02141 0.02147 0.02150 0.02169 0.02434 0.03384 0.05911 0.07005 0.07259 0.07446 0.11853 0.14573 0.14992 0.15945 0.15995 0.16000 0.16000 0.16000 0.16002 0.16020 0.16026 0.16078 0.17080 0.22293 0.22407 0.22880 0.23346 0.23495 0.24438 0.24613 0.24827 0.24957 0.24995 0.25001 0.25011 0.26083 0.26244 0.27060 0.28184 0.30594 0.32522 0.32989 0.33129 0.33276 0.33654 0.33681 0.33737 0.33747 0.34127 0.34500 0.34560 0.34693 0.34845 0.34964 0.36948 0.39220 0.40260 0.41473 0.41767 0.41899 0.42800 0.43671 0.44678 0.45276 0.45682 0.45797 0.46030 0.46199 0.46498 0.47310 0.49402 0.54747 0.91972</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-7.20166564D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00115698 0.00000094</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000049 0.00000003</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="162">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="162">3.44836 3.42725 3.43683 2.78410 2.65806 2.39178 2.68977 2.61449 1.93927 2.70480 2.68255 2.66959 2.87122 2.65340 2.06203 2.67179 2.07061 2.91863 2.08539 2.08477 2.09445 2.08237 2.09418 2.65686 2.06546 2.68116 2.67588 2.65578 2.66983 2.06622 2.66422 2.06499 2.65681 2.06571 2.06112 2.25226 2.03517 1.99548 2.04931 2.12003 2.11384 2.05775 2.11776 2.10767 2.06408 2.09440 2.12471 2.13210 2.07519 2.07589 1.97344 1.96033 1.81851 1.90464 1.90762 1.89588 2.21117 2.09631 1.97488 1.96091 1.92981 1.95918 1.86551 1.87704 1.86625 2.06686 2.07547 2.14086 2.05774 2.11420 2.11125 2.02947 2.18084 2.07288 2.08302 2.07866 2.12142 2.10219 2.10951 2.07138 2.06541 2.10144 2.11634 2.08115 2.09675 2.10527 2.07310 2.08692 2.12315 1.39903 -0.76597 -2.81470 3.13069 -0.01174 3.09027 -0.05319 -0.02431 3.11542 0.02455 3.12230 3.13963 -0.04580 3.13737 -0.00701 -0.00236 3.13644 -3.13935 0.00339 0.00031 -3.14015 0.00254 -3.14125 -3.13628 0.00311 1.07236 -3.12821 -1.04581 -2.07209 0.01052 2.09292 -3.14121 0.00173 -0.00078 -3.14102 -0.00063 3.14017 -3.14003 0.00077 -2.77988 0.40235 -0.58468 2.59755 1.48635 -1.61461 3.14137 0.00057 -0.00158 3.14080 0.03103 -3.12442 -3.10978 0.01796 3.12459 -0.03301 -0.01785 3.10773 3.12311 -0.01850 -0.00466 3.13691 0.00472 3.14009 -3.12120 0.01416 3.13945 -0.00909 -0.00212 3.13252 -3.13952 0.00907 0.00833 -3.12626</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="162">-0.00001 -0.00001 -0.00001 -0.00002 -0.00003 0.00003 -0.00002 0.00002 0.00001 -0.00001 -0.00003 0.00000 0.00000 0.00002 0.00001 -0.00002 0.00000 0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 -0.00002 -0.00003 -0.00003 0.00001 -0.00001 0.00002 0.00003 0.00001 -0.00004 0.00005 -0.00002 -0.00003 -0.00003 0.00003 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00003 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00002 -0.00003 0.00001 0.00001 0.00002 -0.00003 0.00001 -0.00001 0.00000 0.00005 -0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00003 -0.00003 0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="162">-0.00002 -0.00003 -0.00003 0.00003 -0.00002 -0.00001 0.00002 0.00006 -0.00002 0.00002 -0.00001 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00005 0.00000 -0.00001 0.00001 0.00002 0.00002 0.00003 0.00001 0.00003 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00002 0.00002 0.00001 0.00010 0.00008 -0.00005 -0.00003 -0.00003 0.00004 -0.00002 0.00001 0.00001 -0.00002 0.00003 0.00000 -0.00004 -0.00001 0.00000 0.00001 0.00004 -0.00002 0.00001 0.00003 0.00000 -0.00006 0.00002 -0.00002 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00002 -0.00004 0.00003 -0.00001 -0.00002 -0.00004 0.00004 -0.00001 0.00001 0.00003 -0.00005 0.00002 0.00000 -0.00002 0.00008 -0.00004 -0.00004 0.00002 0.00000 -0.00002 0.00004 0.00003 -0.00007 0.00016 0.00012 0.00019 -0.00027 -0.00034 0.00021 0.00023 0.00011 0.00013 0.00009 -0.00024 0.00019 -0.00014 0.00006 0.00005 0.00004 0.00003 -0.00006 -0.00009 -0.00004 -0.00007 -0.00002 -0.00001 0.00000 0.00001 -0.00026 -0.00027 -0.00028 -0.00028 -0.00028 -0.00029 0.00001 0.00001 0.00005 0.00005 -0.00001 0.00000 -0.00002 -0.00001 -0.00018 0.00012 -0.00016 0.00014 -0.00022 0.00009 0.00001 0.00000 0.00001 0.00000 -0.00004 -0.00005 0.00002 0.00001 0.00005 0.00001 -0.00002 -0.00005 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00002 0.00004 0.00001 0.00004 -0.00001 0.00002 -0.00002 -0.00004 0.00000 -0.00001 0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="162">-0.00006 -0.00007 -0.00010 -0.00004 -0.00013 -0.00001 -0.00008 0.00001 0.00002 -0.00004 -0.00006 0.00000 0.00000 0.00002 0.00002 -0.00003 -0.00001 0.00000 0.00003 0.00002 -0.00001 0.00001 0.00002 0.00001 0.00002 0.00008 -0.00006 -0.00005 -0.00005 0.00003 -0.00001 0.00005 0.00006 0.00001 -0.00020 0.00006 0.00000 -0.00006 -0.00006 0.00004 0.00002 -0.00004 0.00000 0.00005 0.00007 0.00002 -0.00009 0.00001 -0.00002 0.00000 -0.00013 -0.00005 0.00013 -0.00001 -0.00002 0.00010 0.00007 0.00007 -0.00014 0.00003 -0.00003 -0.00003 0.00002 -0.00004 0.00005 0.00005 0.00007 -0.00011 0.00005 0.00000 -0.00005 0.00014 -0.00017 0.00004 0.00007 0.00006 -0.00013 0.00003 -0.00009 0.00006 0.00017 -0.00008 -0.00009 0.00003 -0.00003 0.00001 0.00003 0.00010 -0.00013 0.00119 0.00135 0.00118 -0.00055 -0.00063 0.00066 0.00075 0.00049 0.00058 -0.00007 -0.00008 0.00010 0.00009 0.00017 0.00011 0.00008 0.00001 -0.00013 -0.00021 -0.00004 -0.00011 -0.00005 0.00001 0.00001 0.00007 -0.00121 -0.00118 -0.00116 -0.00127 -0.00125 -0.00122 0.00000 -0.00003 0.00008 0.00005 -0.00002 0.00001 -0.00007 -0.00005 -0.00060 -0.00060 -0.00078 -0.00077 -0.00067 -0.00067 0.00003 0.00000 0.00006 0.00004 -0.00012 -0.00014 -0.00005 -0.00007 0.00011 0.00019 0.00003 0.00011 0.00003 -0.00002 0.00005 0.00000 0.00003 0.00007 -0.00005 -0.00001 -0.00008 0.00001 -0.00003 0.00006 0.00004 -0.00005 -0.00001 -0.00009</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="162">-0.00008 -0.00010 -0.00013 -0.00001 -0.00015 -0.00002 -0.00007 0.00007 0.00001 -0.00002 -0.00007 0.00002 0.00001 0.00005 0.00002 -0.00004 0.00000 0.00005 0.00004 0.00001 0.00000 0.00002 0.00003 0.00005 0.00003 0.00010 -0.00005 -0.00006 -0.00006 0.00003 0.00001 0.00007 0.00007 0.00003 -0.00009 0.00014 -0.00005 -0.00009 -0.00008 0.00008 0.00000 -0.00003 0.00000 0.00003 0.00010 0.00002 -0.00012 0.00001 -0.00002 0.00001 -0.00009 -0.00008 0.00013 0.00002 -0.00002 0.00004 0.00008 0.00005 -0.00015 0.00005 -0.00004 -0.00002 0.00001 -0.00004 0.00004 0.00007 0.00009 -0.00016 0.00008 -0.00001 -0.00007 0.00010 -0.00013 0.00003 0.00008 0.00010 -0.00018 0.00005 -0.00009 0.00004 0.00026 -0.00013 -0.00013 0.00005 -0.00004 -0.00001 0.00007 0.00013 -0.00020 0.00136 0.00146 0.00137 -0.00083 -0.00097 0.00087 0.00098 0.00060 0.00071 0.00002 -0.00032 0.00029 -0.00005 0.00023 0.00015 0.00011 0.00004 -0.00019 -0.00030 -0.00007 -0.00019 -0.00006 0.00000 0.00001 0.00008 -0.00147 -0.00145 -0.00144 -0.00155 -0.00152 -0.00151 0.00001 -0.00002 0.00013 0.00009 -0.00003 0.00001 -0.00009 -0.00006 -0.00079 -0.00048 -0.00094 -0.00063 -0.00089 -0.00058 0.00004 0.00000 0.00007 0.00004 -0.00017 -0.00019 -0.00003 -0.00006 0.00016 0.00021 0.00001 0.00006 0.00002 -0.00001 0.00005 0.00002 0.00004 0.00005 -0.00001 0.00000 -0.00004 0.00000 -0.00001 0.00003 0.00000 -0.00005 -0.00001 -0.00006</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="162">3.44828 3.42716 3.43669 2.78409 2.65790 2.39177 2.68970 2.61456 1.93928 2.70478 2.68248 2.66961 2.87123 2.65345 2.06205 2.67174 2.07060 2.91868 2.08542 2.08478 2.09445 2.08239 2.09421 2.65690 2.06549 2.68126 2.67583 2.65572 2.66978 2.06625 2.66423 2.06505 2.65688 2.06574 2.06103 2.25241 2.03512 1.99539 2.04922 2.12011 2.11385 2.05771 2.11777 2.10770 2.06418 2.09442 2.12459 2.13211 2.07517 2.07590 1.97335 1.96026 1.81864 1.90466 1.90761 1.89593 2.21126 2.09636 1.97474 1.96096 1.92977 1.95916 1.86553 1.87700 1.86629 2.06692 2.07556 2.14070 2.05782 2.11419 2.11118 2.02956 2.18071 2.07291 2.08311 2.07876 2.12124 2.10224 2.10942 2.07142 2.06566 2.10132 2.11621 2.08120 2.09671 2.10525 2.07317 2.08705 2.12295 1.40038 -0.76451 -2.81333 3.12986 -0.01271 3.09114 -0.05221 -0.02371 3.11613 0.02457 3.12198 3.13992 -0.04586 3.13759 -0.00686 -0.00225 3.13648 -3.13954 0.00308 0.00023 -3.14033 0.00248 -3.14125 -3.13627 0.00319 1.07089 -3.12966 -1.04724 -2.07364 0.00899 2.09141 -3.14120 0.00171 -0.00066 -3.14093 -0.00066 3.14018 -3.14012 0.00072 -2.78067 0.40188 -0.58562 2.59692 1.48546 -1.61518 3.14141 0.00057 -0.00151 3.14084 0.03086 -3.12461 -3.10982 0.01790 3.12475 -0.03280 -0.01784 3.10779 3.12314 -0.01850 -0.00461 3.13693 0.00476 3.14014 -3.12121 0.01417 3.13941 -0.00909 -0.00213 3.13255 -3.13952 0.00903 0.00831 -3.12632</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">0.000048 0.000014 0.005380 0.001157</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.318413e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="34">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="34">1 2 3 4 4 5 6 6 6 7 7 8 8 9 9 10 10 11 11 11 13 13 13 14 15 16 16 17 18 18 19 19 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">14 17 21 11 16 12 7 12 22 8 9 10 13 14 23 15 24 12 25 26 27 28 29 15 30 17 18 19 20 31 21 32 21 33</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="34">1.8248 1.8136 1.8187 1.4733 1.4066 1.2657 1.4234 1.3835 1.0262 1.4313 1.4195 1.4127 1.5194 1.4041 1.0912 1.4138 1.0957 1.5445 1.1035 1.1032 1.1083 1.1019 1.1082 1.4059 1.093 1.4188 1.416 1.4054 1.4128 1.0934 1.4098 1.0927 1.4059 1.0931</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="34">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="55">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="55">11 7 7 12 6 6 8 7 7 10 7 7 14 8 8 15 4 4 4 12 12 25 5 5 6 8 8 8 27 27 28 1 1 9 10 10 14 4 4 17 2 2 16 16 16 20 17 17 21 18 18 21 3 3 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="55">16 12 22 22 8 9 9 10 13 13 14 23 23 15 24 24 12 25 26 25 26 26 6 11 11 27 28 29 28 29 29 9 15 15 14 30 30 17 18 18 16 19 19 20 31 31 21 32 32 21 33 33 19 20 20</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="55">118.0936 129.0452 116.6066 114.3323 117.4167 121.4689 121.1144 117.9003 121.3389 120.7606 118.2629 120.0001 121.737 122.1605 118.8996 118.9398 113.0698 112.3189 104.1928 109.1281 109.2987 108.626 126.6909 120.1098 113.1523 112.3519 110.5701 112.2528 106.8859 107.5465 106.9281 118.4221 118.9157 122.6621 117.8997 121.1347 120.9656 116.2798 124.953 118.7672 119.3485 119.0984 121.5484 120.4465 120.866 118.6813 118.3391 120.4038 121.2571 119.2413 120.1348 120.6229 118.7797 119.5716 121.6475</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="72">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="72">16 16 16 11 11 12 12 22 22 7 7 22 22 6 6 9 9 6 6 8 8 7 7 13 13 7 7 7 10 10 10 7 7 23 23 8 8 24 24 4 4 25 25 26 26 1 1 9 9 4 4 18 18 4 4 17 17 2 2 16 16 16 16 31 31 17 17 32 32 18 18 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="72">4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="72">11 11 11 16 16 7 7 7 7 12 12 12 12 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 13 13 14 14 14 14 15 15 15 15 12 12 12 12 12 12 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="72">12 25 26 17 18 8 9 8 9 5 11 5 11 10 13 10 13 14 23 14 23 15 24 15 24 27 28 29 27 28 29 1 15 1 15 14 30 14 30 5 6 5 6 5 6 10 30 10 30 2 19 2 19 20 31 20 31 21 32 21 32 21 33 21 33 3 20 3 20 3 19 3</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="72">80.1584 -43.887 -161.2706 179.3752 -0.6726 177.0593 -3.0478 -1.3926 178.5003 1.4067 178.8947 179.8876 -2.6244 179.7579 -0.4018 -0.1354 179.7049 -179.8714 0.194 0.0175 -179.9171 0.1456 -179.9804 -179.6957 0.1783 61.442 -179.2332 -59.9203 -118.7223 0.6026 119.9155 -179.9783 0.0992 -0.0449 -179.9674 -0.0363 179.9184 -179.9103 0.0444 -159.2753 23.0531 -33.4997 148.8287 85.1616 -92.5101 179.9872 0.0324 -0.0907 179.9545 1.7778 -179.0158 -178.1775 1.0289 179.026 -1.8914 -1.0229 178.0597 178.9412 -1.0599 -0.2671 179.7318 0.2705 179.9139 -178.8319 0.8115 179.8773 -0.5209 -0.1216 179.4802 -179.8814 0.5198 0.477</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="72">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="4.8735"
                                 y3="-0.154614"
                                 z3="-3.429306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-2.231891"
                                 y3="-1.520166"
                                 z3="2.979244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="-4.173549"
                                 y3="3.079546"
                                 z3="0.973964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.592149"
                                 y3="-2.142356"
                                 z3="0.324093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.429723"
                                 y3="-2.033031"
                                 z3="-2.607948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.959162"
                                 y3="-1.589471"
                                 z3="-0.392348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.23791"
                                 y3="-0.96164"
                                 z3="-0.542408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.876762"
                                 y3="-0.43324"
                                 z3="0.614665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.859121"
                                 y3="-0.873361"
                                 z3="-1.797967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.1325"
                                 y3="0.168512"
                                 z3="0.473683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.178845"
                                 y3="-2.670187"
                                 z3="-0.952852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.146431"
                                 y3="-2.059172"
                                 z3="-1.427136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.242666"
                                 y3="-0.503747"
                                 z3="1.96592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.10981"
                                 y3="-0.26256"
                                 z3="-1.884991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.762867"
                                 y3="0.261547"
                                 z3="-0.771339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.18618"
                                 y3="-0.893437"
                                 z3="0.351385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.556201"
                                 y3="-0.489075"
                                 z3="1.653538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.417628"
                                 y3="-0.06466"
                                 z3="-0.751472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.17621"
                                 y3="0.741311"
                                 z3="1.853871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.037447"
                                 y3="1.172813"
                                 z3="-0.551451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.409229"
                                 y3="1.557159"
                                 z3="0.739461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.592076"
                                 y3="-1.656063"
                                 z3="0.567784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.373892"
                                 y3="-1.273546"
                                 z3="-2.698631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.634313"
                                 y3="0.576895"
                                 z3="1.35229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.967224"
                                 y3="-2.552796"
                                 z3="-1.71897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.058285"
                                 y3="-3.750545"
                                 z3="-0.71969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.09046"
                                 y3="-1.542811"
                                 z3="2.292921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.860759"
                                 y3="-0.026385"
                                 z3="2.740556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.271104"
                                 y3="0.012061"
                                 z3="1.990073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.739735"
                                 y3="0.733066"
                                 z3="-0.86586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.120138"
                                 y3="-0.3620"
                                 z3="-1.756934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.472628"
                                 y3="1.060575"
                                 z3="2.856175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.226586"
                                 y3="1.833476"
                                 z3="-1.400819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                        </bondArray>
                        <formula concise="C15H12Cl3NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">332.5249999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H12Cl3NO2/c1-9-2-3-11(17)7-13(9)19-15(20)8-21-14-5-4-10(16)6-12(14)18/h2-7,19H,8H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,10,15,20,18,19,9,11,8,21,14,17,7,16,12,3,1,2,6,5,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.1/rA:33ClClClOO1NC3C3C3C3CC3CC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s6;s7;s7;s8;s4;s5s6s11;s8;s1s9;s10s14;s4;s2s16;s16;s17;s18;s3s19s20;s6;s9;s10;s11;s11;s13;s13;s13;s15;s18;s19;s20;/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">0.3629609 0.1101237 0.1064444</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </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="258">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="258">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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="258">0.74381 1.22405 0.97432 1.00990 1.08672 0.92418 1.79933 1.80253 1.78719 0.22732 0.22749 0.22804 0.88310 0.91913 0.73154 0.86930 0.96173 0.61371 0.74382 1.22404 0.97450 1.00951 1.09168 0.91745 1.80171 1.79641 1.79074 0.22744 0.22731 0.22771 0.90985 0.84872 0.77776 0.93841 0.79143 0.66448 0.74381 1.22405 0.97430 1.01001 1.08766 0.92483 1.79862 1.78716 1.80326 0.22770 0.22808 0.22684 0.87066 0.73096 0.93491 0.87396 0.60879 0.94157 1.13227 0.85938 0.93988 0.90300 1.24629 1.08798 1.12220 0.43518 0.25142 0.29222 1.13243 0.85924 0.97098 0.83989 1.26839 1.06934 1.07917 0.40530 0.37865 0.20301 1.15913 0.83111 0.82006 0.76610 1.00171 1.11577 1.00063 0.19964 0.41019 0.17862 1.17436 0.81395 0.76167 0.34074 0.80601 0.82190 0.95444 -0.01774 0.13470 -0.13458 1.17431 0.81397 0.75240 0.36249 0.89917 0.82222 0.89136 -0.02007 0.14282 -0.14475 1.17429 0.81398 0.74705 0.54258 0.88855 0.81918 0.94300 -0.00567 0.18465 0.16929 1.17437 0.81403 0.75449 0.53012 0.89176 0.80321 0.93178 0.08889 0.21705 0.18389 1.17436 0.81401 0.74506 0.68417 0.90820 0.93103 0.77473 0.13303 0.19634 0.10820 1.17446 0.81409 0.79001 0.24427 0.87694 0.77951 0.86234 0.07298 0.13929 0.07307 1.17414 0.81428 0.72112 0.73979 0.93259 0.93091 0.89064 0.25213 0.23148 0.16704 1.17436 0.81391 0.74971 0.64745 0.91147 0.86526 0.82416 0.03629 0.20276 -0.04981 1.17433 0.81407 0.75158 0.50716 0.91602 0.81738 0.90407 0.17928 0.20514 -0.01237 1.17436 0.81397 0.77490 0.22097 0.83001 0.78679 0.95010 0.16283 -0.00966 -0.23351 1.17428 0.81392 0.74256 0.68109 0.87916 0.89451 0.85074 0.22651 0.09725 0.00466 1.17428 0.81413 0.75025 0.50247 0.82850 0.89403 0.93239 0.20522 0.05518 0.15205 1.17433 0.81404 0.75051 0.50059 0.81416 0.87936 0.94243 0.17274 0.01236 0.12517 1.17435 0.81407 0.75090 0.52767 0.80484 0.90299 0.92215 0.17656 0.10916 0.03530 1.17434 0.81402 0.75168 0.61438 0.84161 0.81232 0.95526 0.19170 -0.00452 0.01236 0.48520 0.14048 0.49779 0.17645 0.51808 0.24213 0.50833 0.24655 0.50597 0.22716 0.51054 0.25560 0.51125 0.24051 0.50986 0.25137 0.51448 0.22906 0.51362 0.21280 0.50818 0.21274 0.51135 0.22876</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.8751 -0.4616 2.7865</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.9569</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-146.4614 -142.5922 -148.7498</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">5.7049 16.3283 -1.6412</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-0.5270 3.3423 -2.8153 5.7049 16.3283 -1.6412</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-14.4135 110.4370 82.7939 -13.1455 60.7915 44.7217 -41.8961 70.2358 8.5469 -9.7256</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8474.9181 -2053.0468 -2968.4302 728.0468 1545.6069 596.1673 -189.7244 1420.1171 -230.9883 -1814.0144 -1911.8090 -867.9331 -52.8967 499.0950 170.2179</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="5.040261"
                                 y3="-0.107672"
                                 z3="-3.494365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-2.115377"
                                 y3="-1.409544"
                                 z3="3.177172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="-4.330433"
                                 y3="3.174335"
                                 z3="0.952946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.529641"
                                 y3="-2.145064"
                                 z3="0.382944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.421333"
                                 y3="-2.122229"
                                 z3="-2.716224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.981433"
                                 y3="-1.567745"
                                 z3="-0.482954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.263307"
                                 y3="-0.959948"
                                 z3="-0.598489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.865336"
                                 y3="-0.458544"
                                 z3="0.599354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.923597"
                                 y3="-0.855141"
                                 z3="-1.850743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.139914"
                                 y3="0.142052"
                                 z3="0.497248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.148048"
                                 y3="-2.681654"
                                 z3="-0.935015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.165415"
                                 y3="-2.076767"
                                 z3="-1.477523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.160328"
                                 y3="-0.56208"
                                 z3="1.941283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.187825"
                                 y3="-0.245239"
                                 z3="-1.886792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.819742"
                                 y3="0.259705"
                                 z3="-0.736834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.164137"
                                 y3="-0.890562"
                                 z3="0.428923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.527037"
                                 y3="-0.416948"
                                 z3="1.716172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.456659"
                                 y3="-0.087548"
                                 z3="-0.700101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.184626"
                                 y3="0.813049"
                                 z3="1.888706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.117379"
                                 y3="1.151637"
                                 z3="-0.54545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.476698"
                                 y3="1.582158"
                                 z3="0.743796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.583332"
                                 y3="-1.624982"
                                 z3="0.461164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.447214"
                                 y3="-1.24242"
                                 z3="-2.752821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.61611"
                                 y3="0.53119"
                                 z3="1.404115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.944496"
                                 y3="-2.550427"
                                 z3="-1.68751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.006063"
                                 y3="-3.76108"
                                 z3="-0.756801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.971234"
                                 y3="-1.61306"
                                 z3="2.238081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.774251"
                                 y3="-0.110268"
                                 z3="2.737049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.186433"
                                 y3="-0.033311"
                                 z3="1.945587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.805135"
                                 y3="0.728802"
                                 z3="-0.796739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.164157"
                                 y3="-0.404487"
                                 z3="-1.704844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.459412"
                                 y3="1.157769"
                                 z3="2.888583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.339438"
                                 y3="1.768118"
                                 z3="-1.420417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                        </bondArray>
                        <formula concise="C15H12Cl3NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">332.5249999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H12Cl3NO2/c1-9-2-3-11(17)7-13(9)19-15(20)8-21-14-5-4-10(16)6-12(14)18/h2-7,19H,8H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,10,15,20,18,19,9,11,8,21,14,17,7,16,12,3,1,2,6,5,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.1/rA:33ClClClOO1NC3C3C3C3CC3CC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s6;s7;s7;s8;s4;s5s6s11;s8;s1s9;s10s14;s4;s2s16;s16;s17;s18;s3s19s20;s6;s9;s10;s11;s11;s13;s13;s13;s15;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 9.869521 0.000000 10.879341 5.555682 0.000000 7.896082 2.948183 6.038653 0.000000 5.098867 6.455612 8.005977 3.662194 0.000000 5.260655 4.797060 7.263955 2.718193 2.368260 0.000000 4.101701 5.799192 7.935783 4.093185 3.037856 1.423364 0.000000 4.648865 5.688326 8.068576 4.712431 4.442303 2.439428 1.431319 0.000000 2.782170 7.139927 8.758898 5.146318 2.935284 2.480051 1.419545 2.482672 0.000000 4.099508 6.979836 9.008284 6.114558 5.411212 3.722930 2.436534 1.412689 2.826108 0.000000 7.174317 4.411810 6.927090 1.473282 2.438978 2.445372 3.835996 4.837743 4.555546 6.163379 0.000000 5.631084 5.226221 7.327612 2.517781 1.265678 1.383530 2.533996 3.771158 3.039610 4.961806 1.544471 0.000000 6.168207 4.530703 7.554309 4.306986 5.210618 2.877166 2.572809 1.519385 3.879166 2.549471 4.869398 4.238182 0.000000 1.824791 8.168825 9.608242 6.438203 4.289232 3.741755 2.423696 2.824075 1.404120 2.415769 5.942519 4.438668 4.343420 0.000000 2.790622 8.136444 9.750699 6.881242 5.379368 4.258714 2.835851 2.474062 2.465572 1.413849 6.656229 5.260274 3.862658 1.405949 0.000000 8.240659 2.797247 4.635820 1.406582 4.253658 3.344355 4.545619 5.050870 5.575228 6.388429 2.469975 3.235496 4.593052 6.791642 7.173331 0.000000 9.192897 1.813624 4.090484 2.399725 5.589902 4.297657 5.347888 5.506969 6.528730 6.800478 3.749573 4.494885 4.695011 7.622349 7.774977 1.418808 0.000000 8.000758 4.110644 4.108950 2.503142 4.060482 3.749482 4.800989 5.490889 5.555208 6.708289 2.914967 3.381812 5.340287 6.751465 7.284776 1.416014 2.439638 0.000000 9.872890 2.782689 2.786430 3.709006 6.544018 5.352476 6.245769 6.315174 7.353688 7.485672 4.932950 5.559255 5.519264 8.350293 8.442130 2.464681 1.405376 2.836006 0.000000 8.765219 4.628344 2.794279 3.775058 5.287054 4.919269 5.780432 6.300488 6.498026 7.400999 4.327140 4.697669 6.080696 7.557544 7.989372 2.455331 2.814941 1.412815 2.458512 0.000000 9.662098 4.089596 1.818690 4.220596 6.394440 5.594796 6.419634 6.663837 7.323649 7.755481 5.140147 5.620230 6.148804 8.306882 8.530655 2.817145 2.417394 2.431715 1.409842 1.405921 0.000000 6.149199 3.834859 6.886245 2.177443 3.220138 1.026216 2.094624 2.566557 3.378521 3.971522 2.462427 2.034028 2.409861 4.517627 4.788989 2.844116 3.564939 3.599137 4.709499 4.734780 5.181648 0.000000 2.925993 7.483981 8.898142 5.144236 2.208981 2.721515 2.180541 3.467905 1.091178 3.917262 4.278051 2.743925 4.751818 2.184972 3.456801 5.613542 6.737691 5.440162 7.581975 6.447379 7.436216 3.734984 0.000000 4.958140 7.226555 9.339721 6.780514 6.450889 4.601894 3.430684 2.166199 3.921813 1.095718 7.001386 5.908803 2.741287 3.408275 2.167679 6.996007 7.212551 7.405040 7.820853 7.999538 8.187435 4.669210 5.012974 0.000000 7.616995 4.999595 6.740743 2.150164 2.615100 3.313258 4.628304 5.721906 5.157418 7.003046 1.103539 2.172596 5.828486 6.554309 7.386172 2.698645 4.059082 2.702418 5.063618 4.047868 5.033603 3.444294 4.704560 7.880105 0.000000 7.576258 4.715553 7.878747 2.045645 2.926197 2.972516 4.308153 5.266273 5.008335 6.579374 1.103214 2.174561 5.247789 6.372950 7.078638 3.314657 4.428564 3.949973 5.715549 5.351365 6.075033 2.927889 4.717294 7.396078 1.792360 0.000000 6.674284 4.198059 8.017588 3.997585 5.215993 2.895823 2.925404 2.194938 4.266137 3.288478 4.576063 4.157129 1.108334 4.878401 4.524530 4.571252 4.683750 5.528683 5.708849 6.425385 6.490167 2.254740 5.027229 3.505520 5.623332 4.737891 0.000000 6.630636 5.078414 8.027962 5.310903 6.270757 3.963187 3.479775 2.167794 4.650266 2.635414 5.956552 5.332519 1.101943 4.836974 4.048306 5.506721 5.407393 6.259148 6.089369 6.861378 6.775819 3.503446 5.614926 2.362334 6.913586 6.310800 1.775440 0.000000 6.667128 3.783222 6.458338 3.778678 5.165407 2.879987 2.913870 2.193600 4.255028 3.294160 4.556467 4.115321 1.108191 4.872412 4.525724 3.776436 3.740277 4.502747 4.452608 5.111963 5.079255 2.258464 5.012639 3.517746 5.416455 5.099628 1.788036 1.775810 0.000000 2.926073 9.115865 10.572216 7.965532 6.387341 5.351699 3.928832 3.464287 3.452978 2.188981 7.745778 6.335702 4.737907 2.180060 1.092995 8.223982 8.777958 8.302590 9.382671 8.936061 9.447428 5.864285 4.357477 2.509301 8.461890 8.158005 5.421554 4.730534 5.425272 0.000000 7.429275 4.984637 4.956265 2.791251 3.264703 3.569443 4.597282 5.532455 5.109757 6.699943 2.609713 2.876648 5.658644 6.356582 7.081882 2.188431 3.440231 1.093397 3.929040 2.162024 3.415460 3.705387 4.802617 7.517522 2.157223 3.675144 5.840272 6.648673 4.968891 8.100531 0.000000 10.704570 2.912183 2.927781 4.572849 7.565211 6.206190 7.028080 6.917765 8.200965 8.031184 5.890965 6.531805 5.952876 9.124301 9.082652 3.453017 2.173385 3.928737 1.092745 3.451029 2.186439 5.475385 8.513200 8.234701 6.081638 6.595667 6.131277 6.363131 4.887923 9.979851 5.021743 0.000000 8.833980 5.721336 2.931274 4.673378 5.563930 5.538659 6.285592 6.894688 6.803843 7.890643 4.983801 5.202922 6.854070 7.805818 8.325552 3.445282 3.908030 2.177533 3.447669 1.093127 2.176520 5.517390 6.657626 8.532216 4.546101 6.037968 7.281498 7.628240 5.921033 9.224552 2.486442 4.353665 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3503794 0.1060686 0.1023671</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= 237 237 237 237 237 MxSgAt= 33 MxSgA2= 33.</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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= 13203 NPrTT= 65454 LenC2= 10919 LenP2D= 33731.</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= 258 RedAO= T EigKep= 5.54D-04 NBF= 258</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258</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= 234 234 234 234 235 MxSgAt= 33 MxSgA2= 33.</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">-2162.49740783833</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2162.47485691333</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.022550924994</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2162.75401685216</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.279159938830</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2162.67554301377</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.078473838398</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2162.88361737482</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.208074361055</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2162.89292306951</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009305694694</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2162.89462384430</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001700774783</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2162.89479920674</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000175362446</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2162.89480536652</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006159771</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2162.89468509691</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000120269609</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2162.89468486045</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000236460</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2162.89468549456</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000634116</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2162.89468576047</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000265907</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2162.89468582057</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000060096</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2162.89468582604</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005479</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2162.89468582622</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000173</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2162.89468582619</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2162.89468582621</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000016</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">-2162.89468583</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.156436726069e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.023813521487e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.744424132144e+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=567072430.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      221404 IEndB=      221404 NGot=   939524096 MDV=   381138527</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   381138527 LenY=   381071522</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=  33411 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">-3.44300426e-01 -1.81611489e-01 1.09627453e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="33">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="33">17 17 17 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019884717 0.002676569 -0.040807041</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008656343 -0.027806482 0.038795391</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021415582 0.042626399 0.006743639</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000737713 -0.006982145 0.005942762</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013831753 -0.000758660 -0.071358014</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003055120 0.002600041 0.003328691</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010103942 -0.005208387 0.004381972</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001097389 -0.000205451 0.001409721</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003887734 -0.004471650 -0.012892328</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003328071 0.002064933 0.002488077</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000768806 -0.014608540 0.003117374</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011515518 0.000562483 0.063680949</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005068589 -0.000290242 0.009762133</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011169802 -0.001303727 0.022988583</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008239758 0.004506795 0.002334292</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000386860 -0.001159232 0.009191114</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008205273 0.023465574 -0.027886450</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001825759 -0.003316328 -0.005996053</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001592162 0.002349358 0.004448302</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001598504 0.004912189 -0.007141806</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011666255 -0.023241283 -0.004805389</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001133429 -0.001141104 -0.005950589</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002093508 0.002038235 0.005725413</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000468741 0.000777997 0.002821782</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003496912 -0.000084048 -0.002239645</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002334204 0.003257289 -0.007756585</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002771115 -0.005069126 0.002389998</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002380925 0.000944474 -0.000618952</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005702348 0.000892124 0.000843228</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002975542 0.001335297 -0.001006618</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000972509 -0.000283623 -0.002002129</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000026758 0.000103213 0.000237577</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000277736 0.000817057 -0.000169399</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.071358014</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.014358237</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">1</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">-2162.91663848172</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2162.91666636054</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027878820</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2162.91666590820</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000452337</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2162.91666652653</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000618333</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2162.91666656651</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000039982</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2162.91666658277</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016254</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2162.91666658341</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000642</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2162.91666658347</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000063</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2162.91666658341</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000060</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">-2162.91666658</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.155253392846e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.955326296901e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.710762718540e+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=567072430.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      221404 IEndB=      221404 NGot=   939524096 MDV=   381138527</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   381138527 LenY=   381071522</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=  33411 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"/>
                  </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="258">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258</array>
                     <array dataType="xsd:string" dictRef="x:label" size="258">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="258">-100.725968 -100.719383 -100.700924 -18.835685 -18.765146 -14.063834 -10.031286 -10.007745 -9.994338 -9.992055 -9.988946 -9.973022 -9.970257 -9.950501 -9.947364 -9.945993 -9.936281 -9.923897 -9.922358 -9.919500 -9.915451 -9.204734 -9.198347 -9.179947 -7.030851 -7.024299 -7.016819 -7.016009 -7.010243 -7.009961 -7.005731 -6.991997 -6.991599 -1.013323 -0.975486 -0.888354 -0.843123 -0.811197 -0.808213 -0.773266 -0.768659 -0.724893 -0.707916 -0.707312 -0.695218 -0.666930 -0.633246 -0.604540 -0.591213 -0.565694 -0.557843 -0.538116 -0.522011 -0.495793 -0.480104 -0.460858 -0.453934 -0.445932 -0.438584 -0.433043 -0.428196 -0.414553 -0.404397 -0.400919 -0.394888 -0.385424 -0.381401 -0.376642 -0.372222 -0.369163 -0.362995 -0.346459 -0.343474 -0.334093 -0.328942 -0.324197 -0.319313 -0.302484 -0.288911 -0.287745 -0.283198 -0.274325 -0.267085 -0.253062 -0.236217 -0.228378 -0.218865 -0.211692 -0.080127 -0.071991 -0.063542 -0.052485 -0.049949 -0.025458 -0.015042 -0.013388 0.024798 0.050091 0.066102 0.072511 0.086173 0.087847 0.097536 0.112619 0.116756 0.122564 0.127957 0.132589 0.136402 0.147200 0.149076 0.156395 0.156768 0.162773 0.174559 0.185489 0.192704 0.203822 0.208635 0.216417 0.224492 0.238451 0.249025 0.256200 0.262526 0.267499 0.268509 0.287089 0.289927 0.291818 0.305543 0.310612 0.314619 0.321428 0.330695 0.332062 0.334728 0.340554 0.345928 0.349806 0.353427 0.365275 0.367644 0.368400 0.374248 0.381080 0.384839 0.388156 0.391907 0.396050 0.400480 0.402639 0.407925 0.413421 0.431376 0.434662 0.451164 0.473885 0.481429 0.484532 0.490270 0.503761 0.509907 0.521259 0.528519 0.540108 0.565891 0.579464 0.584572 0.592935 0.601222 0.607437 0.624778 0.636515 0.639360 0.651864 0.664521 0.669875 0.686052 0.693763 0.703535 0.706058 0.732996 0.742608 0.753418 0.779731 0.784637 0.790671 0.809971 0.841863 0.851968 0.861500 0.874948 0.893313 0.901877 0.923632 0.927038 0.947871 0.953933 0.964033 0.972975 0.992499 1.006435 1.027014 1.053306 1.057425 1.067515 1.073833 1.085616 1.129892 1.157808 1.166127 1.181367 1.204134 1.205484 1.213960 1.274801 1.292416 1.343675 1.373288 1.398603 1.412934 1.464918 1.691933 1.774972 5.855348 5.865924 5.877120 5.884212 5.891272 5.894703 5.901184 5.910802 5.914472 8.753003 8.822181 8.845706 22.213562 22.274097 22.404929 22.477984 22.519047 22.539907 22.550569 22.570328 22.605111 22.618805 22.652215 22.659106 22.685737 22.742362 22.771725 31.489731 41.527794 41.533377 217.646719 217.725358 217.757091</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="258">137.016905 137.016892 137.016881 29.116127 29.117277 22.044076 15.957147 15.956389 15.955394 15.956565 15.956546 15.956155 15.956128 15.954145 15.954745 15.954805 15.955431 15.954948 15.954805 15.953189 15.955748 21.398466 21.398153 21.398096 20.478994 20.478919 20.497775 20.498468 20.497781 20.497728 20.479038 20.497506 20.497614 2.484473 2.511179 2.101964 1.871453 1.917802 2.520114 2.393442 2.223231 1.844052 1.968181 1.833199 1.849985 1.974119 1.751355 1.672481 1.548848 1.851997 1.496672 1.639355 1.519561 1.613511 1.367633 1.709836 1.525836 1.280567 1.540232 1.454760 1.479885 1.580416 1.150213 1.242494 1.472997 1.742196 1.834145 1.654303 1.993958 1.200427 1.502496 1.393466 1.540574 1.482054 1.722877 1.985264 1.970870 1.795975 2.355077 2.084884 2.425890 1.719857 2.400150 1.640756 2.167838 1.554332 2.161768 1.626862 1.648008 1.695249 1.766990 2.677814 1.507606 2.007864 2.598206 2.701673 2.258416 1.529311 1.904211 1.296311 1.762556 1.371957 1.545862 1.832165 1.227054 1.454976 1.244777 1.408141 1.421633 1.420819 1.449933 1.256287 1.338910 1.509754 1.497902 1.216201 2.028242 1.579735 1.651074 1.532957 1.427245 1.506635 1.371720 1.338866 1.302119 1.557616 1.493012 1.300328 1.527956 1.381435 1.530693 1.472245 2.138100 1.546125 2.227075 1.994802 1.858123 1.896855 1.845738 1.923672 1.428882 2.089917 1.695661 1.776786 1.778248 1.977175 2.042157 1.990050 2.175282 1.812315 1.722345 1.992362 1.962111 2.142788 1.941807 1.880052 2.100380 1.943501 2.004281 2.623836 2.249219 1.993525 1.879073 2.697340 2.876818 2.561291 2.235190 2.866824 2.272650 2.199686 2.629230 2.871753 2.503965 2.965428 2.949849 2.729635 2.956510 2.873604 3.137562 3.105632 2.623037 2.577752 2.704988 2.732940 2.762846 2.842944 2.859019 2.671516 2.493355 2.744340 2.840399 2.930559 2.904766 2.771523 2.943246 2.886801 2.930093 3.056548 2.909508 2.950938 3.016318 2.924939 3.102910 3.021800 2.748050 2.838040 2.825507 2.876751 3.274838 2.857064 3.091945 2.943219 2.841788 3.312499 3.064777 3.032681 2.885302 3.058985 2.927025 2.889741 3.194157 3.189172 3.535852 5.087541 5.397202 16.518235 16.515828 16.519188 16.543689 16.561808 16.554587 16.526464 16.519014 16.576457 34.832758 34.865218 34.896699 57.407482 57.409505 57.406570 57.405516 57.408154 57.405826 57.386832 57.407000 57.395789 57.398208 57.395418 57.395901 57.395965 57.383871 57.383851 80.071997 105.840992 105.844101 561.872275 561.935714 561.994833</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">2.155253392846D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3176.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-22T23:50:24.000+02:00</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="33">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="33">Cl Cl Cl O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="33">-0.013385 0.037043 0.002809 -0.269821 -0.206397 -0.482968 0.344568 0.306064 -0.276897 -0.389580 -0.469130 0.173038 -0.854124 -0.175557 -0.256666 0.529255 -0.364689 -0.308506 -0.185677 -0.217976 -0.163143 0.374320 0.325767 0.239789 0.245121 0.266868 0.233856 0.248238 0.238772 0.256456 0.273584 0.279074 0.259892</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                               delimiter="|"
                               dictRef="cc:occupation"
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                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="258">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="258">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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="258">0.74383 1.22402 0.97463 1.01026 1.08801 0.92880 1.79845 1.80254 1.78656 0.22774 0.22778 0.22859 0.86759 0.91572 0.71698 0.88184 0.97757 0.65886 0.74384 1.22401 0.97482 1.00996 1.09225 0.92581 1.80147 1.79718 1.78859 0.22774 0.22768 0.22835 0.90332 0.85313 0.74420 0.95056 0.84450 0.67848 0.74384 1.22401 0.97466 1.01030 1.08984 0.92804 1.79796 1.78634 1.80314 0.22805 0.22864 0.22716 0.85838 0.71395 0.92952 0.88396 0.65002 0.96065 1.13233 0.85934 0.94303 0.91453 1.23993 1.08054 1.10779 0.43916 0.26435 0.29863 1.13253 0.85916 0.97481 0.86340 1.26411 1.07312 1.03681 0.42283 0.39234 0.22020 1.15912 0.83111 0.82210 0.75573 1.00545 1.11178 1.00967 0.19051 0.39799 0.17969 1.17437 0.81398 0.76139 0.35519 0.80430 0.82062 0.94928 -0.02141 0.14371 -0.14747 1.17435 0.81400 0.75139 0.39194 0.89302 0.81468 0.88299 -0.01088 0.15231 -0.14081 1.17431 0.81401 0.74902 0.54721 0.88433 0.81510 0.93985 0.00687 0.18658 0.17528 1.17440 0.81406 0.75432 0.54098 0.88680 0.79803 0.92615 0.08040 0.21899 0.17838 1.17439 0.81402 0.74498 0.68630 0.91165 0.93304 0.75683 0.13322 0.20292 0.10077 1.17451 0.81414 0.78858 0.25982 0.86574 0.77128 0.85325 0.09247 0.15353 0.06693 1.17417 0.81430 0.71970 0.75003 0.92611 0.92768 0.88263 0.24232 0.22946 0.17263 1.17450 0.81393 0.74717 0.68013 0.88934 0.85240 0.79193 0.00984 0.19332 -0.04408 1.17437 0.81410 0.75247 0.52247 0.91658 0.81229 0.89237 0.17768 0.20928 -0.01323 1.17441 0.81401 0.77315 0.25217 0.82132 0.78138 0.94233 0.16989 0.00464 -0.24372 1.17442 0.81393 0.73810 0.72724 0.86784 0.87694 0.81016 0.21534 0.10367 -0.02101 1.17432 0.81414 0.75092 0.51522 0.82429 0.88359 0.92777 0.20260 0.06798 0.14243 1.17436 0.81406 0.75291 0.51415 0.80953 0.86821 0.94680 0.16856 0.02581 0.12032 1.17438 0.81409 0.75281 0.53684 0.80074 0.89036 0.92552 0.17585 0.10571 0.04350 1.17447 0.81403 0.74753 0.65369 0.82205 0.77670 0.94444 0.18750 0.01788 -0.02379 0.48667 0.12874 0.50069 0.17123 0.51548 0.24752 0.50832 0.24258 0.50800 0.21655 0.50680 0.25783 0.50997 0.24400 0.50654 0.25387 0.51134 0.23086 0.51178 0.21880 0.50633 0.20888 0.50986 0.22640</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="33">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="33">Cl Cl Cl O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="33">-0.059745 -0.015888 -0.038455 -0.279654 -0.239311 -0.463144 0.346016 0.277001 -0.292568 -0.372511 -0.458106 0.159747 -0.839012 -0.108468 -0.258388 0.510433 -0.306629 -0.303273 -0.194716 -0.219791 -0.114494 0.384589 0.328077 0.236999 0.249097 0.275452 0.235370 0.246034 0.239583 0.257810 0.269416 0.284785 0.263745</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-3.71117350e-01 -1.25337186e-01 1.19029469e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.9433 -0.3186 3.0254</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.1850</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-147.9456 -144.3793 -152.0170</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">6.0228 18.6512 -2.0350</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.1684 3.7347 -3.9031 6.0228 18.6512 -2.0350</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-22.1930 101.9945 85.7955 -13.7570 56.5738 49.9534 -48.2128 73.3958 9.7385 -10.5249</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8812.9245 -2104.0251 -3168.7358 809.2855 1676.0293 666.0897 -205.7791 1511.4876 -251.2042 -1880.8452 -2014.5262 -918.2241 -56.8034 526.5105 185.8216</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">-2162.9166666</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.522E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.549E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">0.1251759,2.7766541,-2.90183,4.4777693,13.8666921,-1.512943</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C15H12Cl3N1O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.3711173 -0.1253372 1.1902947</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="5.04026112"
                        y3="-0.10767156"
                        z3="-3.49436538">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000007882 0.000006849 0.000004320</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000001135 -0.000001122 -0.000010348</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000002945 -0.000018477 0.000010544</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000034628 0.000035427 -0.000017505</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000002379 -0.000009837 -0.000029422</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000049371 0.000028699 -0.000004892</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000001608 -0.000021335 -0.000026091</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000003049 -0.000003555 0.000009719</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000024710 0.000014204 0.000069988</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000007790 0.000018363 -0.000029510</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000033365 -0.000022361 0.000037395</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000004902 0.000014504 0.000005569</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000000315 -0.000007379 0.000005123</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000036732 0.000012551 -0.000057484</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000039931 -0.000005863 0.000042680</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000016103 -0.000018493 -0.000032377</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000016604 -0.000000338 0.000082304</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000005842 0.000019662 0.000020548</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000037298 -0.000054586 -0.000096975</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000028547 -0.000055171 -0.000007292</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000038842 0.000061328 0.000046419</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000007545 -0.000003705 0.000003335</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000005396 0.000002931 -0.000011209</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000000243 0.000000548 0.000000108</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000007962 0.000015177 -0.000007266</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000005804 -0.000001671 -0.000009312</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000011705 -0.000000794 -0.000006456</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000015187 -0.000005851 -0.000001013</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000005178 0.000003119 -0.000003051</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000007314 0.000010517 -0.000004203</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000001360 -0.000010342 -0.000002901</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000005544 -0.000001392 0.000023474</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000003402 -0.000001607 -0.000004216</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-2.11537712"
                        y3="-1.4095443"
                        z3="3.17717174"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="-4.33043263"
                        y3="3.1743349"
                        z3="0.9529465"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.52964101"
                        y3="-2.14506354"
                        z3="0.38294436"/>
                  <atom elementType="O"
                        id="a5"
                        x3="0.42133266"
                        y3="-2.12222912"
                        z3="-2.71622354"/>
                  <atom elementType="N"
                        id="a6"
                        x3="0.98143319"
                        y3="-1.56774478"
                        z3="-0.48295425"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.26330729"
                        y3="-0.95994813"
                        z3="-0.59848887"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.86533635"
                        y3="-0.45854366"
                        z3="0.59935401"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.92359684"
                        y3="-0.85514101"
                        z3="-1.85074345"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.13991434"
                        y3="0.14205172"
                        z3="0.49724825"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.148048"
                        y3="-2.68165372"
                        z3="-0.93501529"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.16541548"
                        y3="-2.07676669"
                        z3="-1.4775229"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.16032799"
                        y3="-0.56207997"
                        z3="1.94128337"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.18782492"
                        y3="-0.2452387"
                        z3="-1.88679247"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.81974247"
                        y3="0.25970484"
                        z3="-0.73683439"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.16413674"
                        y3="-0.89056168"
                        z3="0.42892307"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.52703719"
                        y3="-0.41694766"
                        z3="1.71617192"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.45665937"
                        y3="-0.08754777"
                        z3="-0.70010082"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.18462571"
                        y3="0.81304902"
                        z3="1.88870644"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.11737926"
                        y3="1.1516369"
                        z3="-0.54544962"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.47669813"
                        y3="1.58215833"
                        z3="0.74379642"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.58333219"
                        y3="-1.62498154"
                        z3="0.46116354"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.44721401"
                        y3="-1.24242007"
                        z3="-2.75282067"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.6161098"
                        y3="0.53118957"
                        z3="1.40411481"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.94449559"
                        y3="-2.55042728"
                        z3="-1.68751037"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.00606319"
                        y3="-3.76107995"
                        z3="-0.75680092"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.97123413"
                        y3="-1.61305973"
                        z3="2.2380812"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.77425117"
                        y3="-0.110268"
                        z3="2.73704883"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.18643307"
                        y3="-0.03331109"
                        z3="1.94558697"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.8051347"
                        y3="0.72880205"
                        z3="-0.79673946"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.1641571"
                        y3="-0.40448665"
                        z3="-1.70484433"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.45941177"
                        y3="1.15776922"
                        z3="2.88858291"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.33943791"
                        y3="1.76811807"
                        z3="-1.4204166"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">332.5249999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H12Cl3NO2/c1-9-2-3-11(17)7-13(9)19-15(20)8-21-14-5-4-10(16)6-12(14)18/h2-7,19H,8H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,10,15,20,18,19,9,11,8,21,14,17,7,16,12,3,1,2,6,5,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.1/rA:33ClClClOO1NC3C3C3C3CC3CC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s6;s7;s7;s8;s4;s5s6s11;s8;s1s9;s10s14;s4;s2s16;s16;s17;s18;s3s19s20;s6;s9;s10;s11;s11;s13;s13;s13;s15;s18;s19;s20;/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-KIMIK2029</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000295331</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">22-Apr-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">93</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C15H12Cl3NO2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="5.04026"
                        y3="-0.10767"
                        z3="-3.49437"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-2.11538"
                        y3="-1.40954"
                        z3="3.17717"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="-4.33043"
                        y3="3.17434"
                        z3="0.95295"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.52964"
                        y3="-2.14506"
                        z3="0.38294"/>
                  <atom elementType="O"
                        id="a5"
                        x3="0.42133"
                        y3="-2.12223"
                        z3="-2.71622"/>
                  <atom elementType="N"
                        id="a6"
                        x3="0.98143"
                        y3="-1.56775"
                        z3="-0.48295"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.26331"
                        y3="-0.95995"
                        z3="-0.59849"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.86534"
                        y3="-0.45854"
                        z3="0.59935"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.9236"
                        y3="-0.85514"
                        z3="-1.85074"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.13991"
                        y3="0.14205"
                        z3="0.49725"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.14805"
                        y3="-2.68165"
                        z3="-0.93502"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.16542"
                        y3="-2.07677"
                        z3="-1.47752"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.16033"
                        y3="-0.56208"
                        z3="1.94128"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.18783"
                        y3="-0.24524"
                        z3="-1.88679"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.81974"
                        y3="0.25971"
                        z3="-0.73683"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.16414"
                        y3="-0.89056"
                        z3="0.42892"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.52704"
                        y3="-0.41695"
                        z3="1.71617"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.45666"
                        y3="-0.08755"
                        z3="-0.7001"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.18463"
                        y3="0.81305"
                        z3="1.88871"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.11738"
                        y3="1.15164"
                        z3="-0.54545"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.4767"
                        y3="1.58216"
                        z3="0.7438"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.58333"
                        y3="-1.62498"
                        z3="0.46116"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.44721"
                        y3="-1.24242"
                        z3="-2.75282"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.61611"
                        y3="0.53119"
                        z3="1.40412"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.9445"
                        y3="-2.55043"
                        z3="-1.68751"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.00606"
                        y3="-3.76108"
                        z3="-0.7568"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.97123"
                        y3="-1.61306"
                        z3="2.23808"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.77425"
                        y3="-0.11027"
                        z3="2.73705"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.18643"
                        y3="-0.03331"
                        z3="1.94559"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.80513"
                        y3="0.7288"
                        z3="-0.79674"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.16416"
                        y3="-0.40449"
                        z3="-1.70484"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.45941"
                        y3="1.15777"
                        z3="2.88858"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.33944"
                        y3="1.76812"
                        z3="-1.42042"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
               </bondArray>
               <formula concise="C15H12Cl3NO2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">332.5249999999998</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/C15H12Cl3NO2/c1-9-2-3-11(17)7-13(9)19-15(20)8-21-14-5-4-10(16)6-12(14)18/h2-7,19H,8H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,10,15,20,18,19,9,11,8,21,14,17,7,16,12,3,1,2,6,5,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.1/rA:33ClClClOO1NC3C3C3C3CC3CC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s6;s7;s7;s8;s4;s5s6s11;s8;s1s9;s10s14;s4;s2s16;s16;s17;s18;s3s19s20;s6;s9;s10;s11;s11;s13;s13;s13;s15;s18;s19;s20;/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-23011.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=000295331-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">000295331</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">35 35 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">3 3 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000324 0.000073 0.086111 0.029338</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.181450e-05</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">1926.3935125312</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">258</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">588</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">258</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">88</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">88</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="5.040261"
                                 y3="-0.107672"
                                 z3="-3.494365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-2.115377"
                                 y3="-1.409544"
                                 z3="3.177172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="-4.330433"
                                 y3="3.174335"
                                 z3="0.952946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.529641"
                                 y3="-2.145064"
                                 z3="0.382944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.421333"
                                 y3="-2.122229"
                                 z3="-2.716224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.981433"
                                 y3="-1.567745"
                                 z3="-0.482954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.263307"
                                 y3="-0.959948"
                                 z3="-0.598489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.865336"
                                 y3="-0.458544"
                                 z3="0.599354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.923597"
                                 y3="-0.855141"
                                 z3="-1.850743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.139914"
                                 y3="0.142052"
                                 z3="0.497248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.148048"
                                 y3="-2.681654"
                                 z3="-0.935015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.165415"
                                 y3="-2.076767"
                                 z3="-1.477523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.160328"
                                 y3="-0.56208"
                                 z3="1.941283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.187825"
                                 y3="-0.245239"
                                 z3="-1.886792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.819742"
                                 y3="0.259705"
                                 z3="-0.736834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.164137"
                                 y3="-0.890562"
                                 z3="0.428923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.527037"
                                 y3="-0.416948"
                                 z3="1.716172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.456659"
                                 y3="-0.087548"
                                 z3="-0.700101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.184626"
                                 y3="0.813049"
                                 z3="1.888706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.117379"
                                 y3="1.151637"
                                 z3="-0.54545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.476698"
                                 y3="1.582158"
                                 z3="0.743796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.583332"
                                 y3="-1.624982"
                                 z3="0.461164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.447214"
                                 y3="-1.24242"
                                 z3="-2.752821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.61611"
                                 y3="0.53119"
                                 z3="1.404115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.944496"
                                 y3="-2.550427"
                                 z3="-1.68751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.006063"
                                 y3="-3.76108"
                                 z3="-0.756801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.971234"
                                 y3="-1.61306"
                                 z3="2.238081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.774251"
                                 y3="-0.110268"
                                 z3="2.737049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.186433"
                                 y3="-0.033311"
                                 z3="1.945587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.805135"
                                 y3="0.728802"
                                 z3="-0.796739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.164157"
                                 y3="-0.404487"
                                 z3="-1.704844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.459412"
                                 y3="1.157769"
                                 z3="2.888583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.339438"
                                 y3="1.768118"
                                 z3="-1.420417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                        </bondArray>
                        <formula concise="C15H12Cl3NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">332.5249999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H12Cl3NO2/c1-9-2-3-11(17)7-13(9)19-15(20)8-21-14-5-4-10(16)6-12(14)18/h2-7,19H,8H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,10,15,20,18,19,9,11,8,21,14,17,7,16,12,3,1,2,6,5,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.1/rA:33ClClClOO1NC3C3C3C3CC3CC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s6;s7;s7;s8;s4;s5s6s11;s8;s1s9;s10s14;s4;s2s16;s16;s17;s18;s3s19s20;s6;s9;s10;s11;s11;s13;s13;s13;s15;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 9.869520 0.000000 10.879341 5.555682 0.000000 7.896082 2.948184 6.038654 0.000000 5.098866 6.455613 8.005978 3.662194 0.000000 5.260655 4.797060 7.263956 2.718192 2.368261 0.000000 4.101700 5.799192 7.935783 4.093185 3.037856 1.423364 0.000000 4.648865 5.688326 8.068577 4.712431 4.442303 2.439428 1.431319 0.000000 2.782170 7.139927 8.758898 5.146318 2.935284 2.480051 1.419545 2.482672 0.000000 4.099507 6.979836 9.008284 6.114558 5.411212 3.722929 2.436534 1.412689 2.826107 0.000000 7.174317 4.411810 6.927090 1.473281 2.438979 2.445371 3.835996 4.837743 4.555546 6.163379 0.000000 5.631084 5.226221 7.327612 2.517780 1.265678 1.383530 2.533996 3.771159 3.039610 4.961806 1.544470 0.000000 6.168206 4.530703 7.554309 4.306986 5.210618 2.877165 2.572809 1.519385 3.879166 2.549470 4.869398 4.238182 0.000000 1.824791 8.168824 9.608242 6.438203 4.289232 3.741755 2.423696 2.824075 1.404120 2.415768 5.942520 4.438669 4.343419 0.000000 2.790622 8.136443 9.750699 6.881241 5.379368 4.258714 2.835851 2.474062 2.465571 1.413848 6.656229 5.260274 3.862658 1.405948 0.000000 8.240659 2.797247 4.635820 1.406583 4.253658 3.344355 4.545619 5.050870 5.575228 6.388429 2.469975 3.235496 4.593052 6.791642 7.173330 0.000000 9.192897 1.813624 4.090485 2.399725 5.589902 4.297656 5.347887 5.506968 6.528729 6.800477 3.749573 4.494884 4.695011 7.622349 7.774976 1.418808 0.000000 8.000758 4.110644 4.108950 2.503142 4.060482 3.749482 4.800988 5.490888 5.555208 6.708289 2.914967 3.381812 5.340286 6.751464 7.284775 1.416014 2.439638 0.000000 9.872889 2.782689 2.786430 3.709006 6.544018 5.352476 6.245769 6.315174 7.353688 7.485672 4.932950 5.559254 5.519264 8.350293 8.442130 2.464681 1.405377 2.836006 0.000000 8.765218 4.628344 2.794279 3.775058 5.287054 4.919269 5.780431 6.300487 6.498026 7.400999 4.327141 4.697668 6.080696 7.557544 7.989372 2.455331 2.814942 1.412815 2.458512 0.000000 9.662097 4.089596 1.818690 4.220596 6.394440 5.594795 6.419633 6.663837 7.323649 7.755480 5.140147 5.620229 6.148804 8.306882 8.530654 2.817145 2.417394 2.431715 1.409842 1.405921 0.000000 6.149200 3.834859 6.886246 2.177443 3.220139 1.026216 2.094624 2.566557 3.378522 3.971522 2.462427 2.034028 2.409861 4.517627 4.788989 2.844116 3.564939 3.599137 4.709499 4.734781 5.181648 0.000000 2.925993 7.483982 8.898142 5.144236 2.208981 2.721515 2.180541 3.467905 1.091178 3.917262 4.278051 2.743925 4.751818 2.184972 3.456801 5.613542 6.737691 5.440162 7.581975 6.447379 7.436216 3.734985 0.000000 4.958140 7.226555 9.339722 6.780515 6.450890 4.601895 3.430685 2.166200 3.921813 1.095718 7.001387 5.908804 2.741287 3.408275 2.167679 6.996008 7.212551 7.405040 7.820854 7.999538 8.187435 4.669211 5.012975 0.000000 7.616995 4.999595 6.740742 2.150164 2.615101 3.313258 4.628304 5.721906 5.157419 7.003046 1.103539 2.172596 5.828485 6.554309 7.386172 2.698645 4.059081 2.702418 5.063617 4.047868 5.033602 3.444294 4.704560 7.880105 0.000000 7.576258 4.715553 7.878747 2.045644 2.926197 2.972516 4.308153 5.266273 5.008335 6.579374 1.103214 2.174560 5.247789 6.372950 7.078638 3.314657 4.428564 3.949972 5.715549 5.351366 6.075033 2.927888 4.717294 7.396078 1.792361 0.000000 6.674283 4.198059 8.017589 3.997585 5.215993 2.895823 2.925404 2.194938 4.266136 3.288478 4.576063 4.157129 1.108334 4.878400 4.524529 4.571252 4.683750 5.528683 5.708849 6.425385 6.490167 2.254739 5.027229 3.505521 5.623332 4.737890 0.000000 6.630636 5.078414 8.027962 5.310903 6.270757 3.963187 3.479775 2.167794 4.650266 2.635414 5.956552 5.332519 1.101943 4.836974 4.048305 5.506721 5.407393 6.259148 6.089369 6.861378 6.775819 3.503446 5.614926 2.362335 6.913586 6.310799 1.775441 0.000000 6.667128 3.783222 6.458339 3.778679 5.165408 2.879987 2.913870 2.193600 4.255028 3.294160 4.556467 4.115322 1.108191 4.872412 4.525724 3.776436 3.740276 4.502746 4.452608 5.111963 5.079255 2.258464 5.012639 3.517746 5.416455 5.099628 1.788036 1.775810 0.000000 2.926074 9.115865 10.572217 7.965532 6.387341 5.351700 3.928833 3.464287 3.452979 2.188981 7.745778 6.335702 4.737907 2.180060 1.092996 8.223982 8.777958 8.302590 9.382671 8.936061 9.447428 5.864286 4.357477 2.509301 8.461891 8.158005 5.421554 4.730534 5.425272 0.000000 7.429275 4.984636 4.956265 2.791250 3.264703 3.569443 4.597281 5.532454 5.109757 6.699942 2.609713 2.876648 5.658644 6.356582 7.081881 2.188431 3.440231 1.093397 3.929040 2.162024 3.415459 3.705387 4.802617 7.517522 2.157223 3.675144 5.840271 6.648673 4.968890 8.100532 0.000000 10.704569 2.912183 2.927782 4.572849 7.565212 6.206190 7.028080 6.917765 8.200965 8.031184 5.890965 6.531805 5.952876 9.124301 9.082652 3.453017 2.173385 3.928738 1.092746 3.451030 2.186439 5.475385 8.513200 8.234701 6.081638 6.595667 6.131277 6.363131 4.887923 9.979852 5.021743 0.000000 8.833980 5.721336 2.931274 4.673379 5.563930 5.538659 6.285592 6.894688 6.803843 7.890642 4.983801 5.202922 6.854070 7.805818 8.325552 3.445282 3.908030 2.177533 3.447669 1.093127 2.176520 5.517391 6.657626 8.532216 4.546101 6.037968 7.281498 7.628240 5.921033 9.224552 2.486443 4.353665 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C15H12Cl3NO2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-5.799577"
                                 y3="1.622713"
                                 z3="0.149579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="3.094932"
                                 y3="-2.593173"
                                 z3="-0.572538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="4.953787"
                                 y3="2.607488"
                                 z3="-1.17535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.354089"
                                 y3="-1.432898"
                                 z3="1.504723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.624501"
                                 y3="0.291425"
                                 z3="2.756273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.170603"
                                 y3="-0.812842"
                                 z3="0.710978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.282312"
                                 y3="-0.471461"
                                 z3="-0.10971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.280188"
                                 y3="-0.955137"
                                 z3="-1.456827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.354734"
                                 y3="0.31594"
                                 z3="0.385284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.381159"
                                 y3="-0.626731"
                                 z3="-2.27884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.407645"
                                 y3="-1.043581"
                                 z3="2.564551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.900335"
                                 y3="-0.434154"
                                 z3="2.013939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.131914"
                                 y3="-1.792714"
                                 z3="-1.993913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.418993"
                                 y3="0.610332"
                                 z3="-0.482033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.462157"
                                 y3="0.155729"
                                 z3="-1.811757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.144796"
                                 y3="-0.426932"
                                 z3="0.920524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.052355"
                                 y3="-0.846518"
                                 z3="-0.086104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.094346"
                                 y3="0.946057"
                                 z3="1.263239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.909692"
                                 y3="0.062981"
                                 z3="-0.728652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.948966"
                                 y3="1.87443"
                                 z3="0.627791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.847277"
                                 y3="1.420676"
                                 z3="-0.353921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.44904"
                                 y3="-1.404866"
                                 z3="0.284395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.337002"
                                 y3="0.676319"
                                 z3="1.415082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.396554"
                                 y3="-0.988771"
                                 z3="-3.312904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.855733"
                                 y3="-0.34295"
                                 z3="3.289901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.178786"
                                 y3="-1.989704"
                                 z3="3.083739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.00971"
                                 y3="-2.744929"
                                 z3="-1.440055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.305807"
                                 y3="-2.056511"
                                 z3="-3.049588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.164063"
                                 y3="-1.254656"
                                 z3="-1.950976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.305128"
                                 y3="0.400949"
                                 z3="-2.462838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.385883"
                                 y3="1.311784"
                                 z3="2.011463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.604561"
                                 y3="-0.281373"
                                 z3="-1.498503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.904745"
                                 y3="2.933397"
                                 z3="0.895297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                        </bondArray>
                        <formula concise="C15H12Cl3NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">332.5249999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H12Cl3NO2/c1-9-2-3-11(17)7-13(9)19-15(20)8-21-14-5-4-10(16)6-12(14)18/h2-7,19H,8H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,10,15,20,18,19,9,11,8,21,14,17,7,16,12,3,1,2,6,5,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.1/rA:33ClClClOO1NC3C3C3C3CC3CC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s6;s7;s7;s8;s4;s5s6s11;s8;s1s9;s10s14;s4;s2s16;s16;s17;s18;s3s19s20;s6;s9;s10;s11;s11;s13;s13;s13;s15;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3503794 0.1060686 0.1023671</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= 13203 NPrTT= 65454 LenC2= 10919 LenP2D= 33731.</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= 258 RedAO= T EigKep= 5.54D-04 NBF= 258</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258</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= 233 233 234 234 234 MxSgAt= 33 MxSgA2= 33.</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">-2162.54771924882</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2162.43948516233</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.108234086490</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2162.74031684212</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.300831679786</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2162.64457038510</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.095746457018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2162.87835645800</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.233786072901</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2162.91358122634</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.035224768340</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2162.91594789672</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002366670376</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2162.91642629266</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000478395940</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2162.91645967205</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000033379397</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2162.91646736130</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007689246</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2162.91665431281</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000186951513</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2162.91665467946</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000366648</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2162.91665456567</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000113785</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2162.91665510729</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000541610</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2162.91665517891</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000071625</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2162.91665518057</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001661</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2162.91665518081</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000239</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2162.91665518078</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000026</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2162.91665518077</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000011</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">-2162.91665518</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">2.155253725852e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.955327089611e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.710763196047e+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=567072850.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      221824 IEndB=      221824 NGot=   939524096 MDV=   381138107</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   381138107 LenY=   381071102</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=  33411 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=    33.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     34 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=111111111111111111111111111111111</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= 939523504 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=566861084.</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= 33411 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 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 0 Test12= 1.50D-14 1.00D-09 XBig12= 3.97D+02 8.99D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 99 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 1 Test12= 1.50D-14 1.00D-09 XBig12= 1.05D+02 1.62D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 2 Test12= 1.50D-14 1.00D-09 XBig12= 9.38D-01 1.24D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 3 Test12= 1.50D-14 1.00D-09 XBig12= 1.31D-03 2.59D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">89 vectors produced by pass 4 Test12= 1.50D-14 1.00D-09 XBig12= 2.10D-07 4.12D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">14 vectors produced by pass 5 Test12= 1.50D-14 1.00D-09 XBig12= 1.96D-11 3.26D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.50D-14 1.00D-09 XBig12= 2.96D-15 5.44D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.13D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 502 with 102 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 205.51 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">238.943 -11.552 187.894 -15.524 15.772 189.682</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">375.080 -38.059 375.337 -49.729 55.106 386.225</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">PT3009.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-23T00:03:06.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="88">-100.72593 -100.71938 -100.70094 -18.83567 -18.76515 -14.06384 -10.03129 -10.00774 -9.99432 -9.99205 -9.98894 -9.97302 -9.97026 -9.95049 -9.94736 -9.94598 -9.93629 -9.92390 -9.92236 -9.91950 -9.91546 -9.20470 -9.19834 -9.17996 -7.03082 -7.02429 -7.01679 -7.01598 -7.01024 -7.00995 -7.00574 -6.99201 -6.99161 -1.01332 -0.97549 -0.88836 -0.84312 -0.81120 -0.80821 -0.77326 -0.76866 -0.72489 -0.70791 -0.70732 -0.69522 -0.66693 -0.63325 -0.60454 -0.59121 -0.56569 -0.55785 -0.53812 -0.52201 -0.49579 -0.48010 -0.46086 -0.45393 -0.44593 -0.43858 -0.43305 -0.42819 -0.41454 -0.40439 -0.40092 -0.39488 -0.38543 -0.38140 -0.37664 -0.37222 -0.36917 -0.36299 -0.34646 -0.34347 -0.33410 -0.32894 -0.32418 -0.31930 -0.30249 -0.28890 -0.28774 -0.28319 -0.27433 -0.26709 -0.25305 -0.23621 -0.22838 -0.21886 -0.21170</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="170">-0.08013 -0.07199 -0.06353 -0.05248 -0.04995 -0.02546 -0.01504 -0.01339 0.02481 0.05008 0.06611 0.07251 0.08617 0.08785 0.09754 0.11262 0.11676 0.12257 0.12796 0.13259 0.13641 0.14721 0.14909 0.15641 0.15678 0.16278 0.17459 0.18552 0.19271 0.20383 0.20866 0.21645 0.22454 0.23849 0.24909 0.25624 0.26261 0.26752 0.26852 0.28712 0.28994 0.29184 0.30559 0.31064 0.31463 0.32145 0.33069 0.33209 0.33473 0.34056 0.34592 0.34981 0.35347 0.36527 0.36764 0.36843 0.37429 0.38110 0.38482 0.38816 0.39192 0.39606 0.40050 0.40269 0.40795 0.41343 0.43141 0.43467 0.45116 0.47387 0.48146 0.48453 0.49026 0.50376 0.50990 0.52126 0.52852 0.54011 0.56591 0.57948 0.58455 0.59296 0.60123 0.60743 0.62479 0.63653 0.63936 0.65188 0.66450 0.66987 0.68606 0.69372 0.70355 0.70607 0.73298 0.74262 0.75343 0.77972 0.78462 0.79069 0.80994 0.84188 0.85198 0.86151 0.87496 0.89330 0.90188 0.92366 0.92704 0.94788 0.95397 0.96408 0.97299 0.99253 1.00643 1.02706 1.05332 1.05744 1.06756 1.07387 1.08567 1.12991 1.15785 1.16619 1.18140 1.20417 1.20557 1.21400 1.27484 1.29242 1.34369 1.37331 1.39862 1.41296 1.46494 1.69193 1.77496 5.85540 5.86598 5.87709 5.88423 5.89129 5.89473 5.90120 5.91079 5.91448 8.75303 8.82217 8.84573 22.21357 22.27409 22.40493 22.47799 22.51905 22.53991 22.55058 22.57032 22.60512 22.61880 22.65222 22.65911 22.68573 22.74237 22.77172 31.48973 41.52781 41.53338 217.64674 217.72535 217.75711</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="33">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="33">Cl Cl Cl O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="33">-0.059743 -0.016056 -0.038472 -0.279702 -0.239369 -0.463226 0.346216 0.276915 -0.292597 -0.372510 -0.458071 0.159846 -0.838967 -0.108538 -0.258408 0.510569 -0.306662 -0.303169 -0.194646 -0.219802 -0.114492 0.384573 0.328039 0.237018 0.249082 0.275438 0.235385 0.246048 0.239562 0.257829 0.269390 0.284759 0.263760</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="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">Cl Cl Cl O O N C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="21">-0.059743 -0.016056 -0.038472 -0.279702 -0.239369 -0.078653 0.346216 0.276915 0.035442 -0.135492 0.066450 0.159846 -0.117973 -0.108538 -0.000578 0.510569 -0.306662 -0.033779 0.090113 0.043957 -0.114492</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">7.82568392e-01 -8.05546983e-01 -5.55577495e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.38943185e+02 -1.15515278e+01 1.87893786e+02 -1.55240717e+01 1.57723884e+01 1.89681738e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-3.8336 0.0006 0.0013 0.0016 3.7059 5.2358 13.8643 18.1418 22.0831</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="93">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="93">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="93">13.8302 17.8965 22.0253 58.9666 77.6355 92.6780 99.1149 114.5569 163.7820 172.8985 180.4632 189.8296 197.2713 242.6645 259.7597 276.6304 304.0492 321.3104 337.7344 359.4445 365.8221 387.9244 421.8940 432.7366 440.8460 452.6683 494.9149 548.3083 550.6581 579.7436 596.8389 618.9495 630.9267 661.6657 684.3658 697.4476 714.7180 760.8386 786.8562 795.0142 803.1996 809.8484 864.6425 884.0492 920.0786 930.2621 933.1353 943.2816 979.5250 988.3458 1001.2480 1029.2502 1042.6491 1079.8316 1086.5828 1130.2442 1152.9730 1185.4171 1197.0305 1209.1267 1230.2490 1253.0257 1271.3312 1275.2898 1323.0587 1361.6823 1373.4925 1386.5364 1398.6360 1412.1578 1453.2367 1459.4482 1463.8160 1481.8666 1483.7273 1522.3832 1572.2908 1589.3878 1595.4128 1610.6584 1628.2773 2962.1416 3031.0331 3032.5033 3092.4560 3099.0246 3137.9909 3161.9182 3177.8295 3181.5450 3183.6014 3193.3129 3477.6459</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="93">10.7583 9.3257 7.1239 10.8161 6.8384 6.3713 6.9186 4.7119 6.3022 12.6694 10.3181 4.2886 1.1759 5.0116 3.8075 7.9890 4.7362 3.9413 7.0585 10.0490 6.3851 8.8240 4.5126 4.3519 3.8234 3.0561 4.6462 4.2242 4.2070 5.1197 4.3503 6.9394 6.5192 5.6708 6.9942 4.0391 2.7412 1.2651 5.0891 7.0374 1.4225 1.2922 1.3872 6.2553 1.3723 5.6686 1.3438 1.3437 6.1635 1.5981 2.1184 4.0104 1.5263 2.1149 2.4909 1.6950 1.3075 2.2449 1.8856 2.5493 1.6929 1.3497 1.9989 1.5374 1.2900 4.9133 6.2834 5.2991 1.3519 3.1513 2.0942 1.1988 1.9313 1.0674 1.3702 2.1406 7.5595 6.3528 6.8330 5.2946 6.7127 1.0401 1.0580 1.0978 1.0953 1.1067 1.0899 1.0886 1.0958 1.0945 1.0957 1.0935 1.0757</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="93">0.0012 0.0018 0.0020 0.0222 0.0243 0.0322 0.0400 0.0364 0.0996 0.2231 0.1980 0.0911 0.0270 0.1739 0.1514 0.3602 0.2580 0.2397 0.4744 0.7650 0.5035 0.7824 0.4732 0.4801 0.4378 0.3690 0.6705 0.7483 0.7516 1.0138 0.9130 1.5663 1.5290 1.4627 1.9300 1.1576 0.8250 0.4315 1.8565 2.6207 0.5407 0.4993 0.6110 2.8804 0.6845 2.8903 0.6894 0.7044 3.4842 0.9198 1.2513 2.5031 0.9776 1.4530 1.7327 1.2757 1.0240 1.8586 1.5919 2.1959 1.5096 1.2486 1.9036 1.4731 1.3305 5.3675 6.9839 6.0023 1.5582 3.7026 2.6059 1.5044 2.4382 1.3810 1.7772 2.9230 11.0105 9.4552 10.2472 8.0926 10.4859 5.3768 5.7270 5.9479 6.1713 6.2623 6.3234 6.4125 6.5199 6.5272 6.5431 6.5699 7.6652</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="93">0.5617 0.5690 1.2364 5.1907 0.7051 0.9001 0.3688 0.0315 0.1892 1.1542 5.9096 3.1996 0.0512 0.6598 3.2219 8.9693 6.3196 1.6925 3.6117 6.2498 1.5041 1.4143 0.4739 20.0568 0.4193 11.7355 26.2188 4.2727 5.4584 3.3101 1.0391 38.3461 8.9782 6.6978 37.7684 2.2877 13.7353 79.3073 8.9676 23.4959 55.9076 48.4179 20.5843 65.9276 28.5666 5.0485 0.4554 0.8547 27.9400 31.1277 6.9146 89.2972 5.3904 4.4275 40.0227 9.1572 3.6907 22.4521 31.5778 24.0747 120.3887 48.8615 18.0964 2.7079 2.5908 16.1666 17.6366 2.0372 7.0208 55.7200 230.1407 71.2026 102.6985 16.7554 54.7300 341.0319 16.1957 81.2790 56.7151 18.9555 166.1809 24.9464 17.5906 18.1754 16.3064 6.2396 12.1767 3.2070 2.8167 0.0553 1.3949 12.6921 59.6240</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="33">17 17 17 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                        <array dataType="xsd:double" id="a1.58" size="3">0.000008772 -0.000002829 0.000001468</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.59" size="3">0.000011011 0.000010951 -0.000020983</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.60" size="3">0.000019670 -0.000006776 0.000012226</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.61" size="3">0.000007400 0.000048396 0.000057857</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.62" size="3">0.000070338 0.000055445 0.000027996</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.63" size="3">-0.000010575 -0.000022541 -0.000092312</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.64" size="3">0.000042363 -0.000000820 -0.000018027</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.65" size="3">0.000004010 0.000002633 0.000028356</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-2.115377"
                        y3="-1.409544"
                        z3="3.177172"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="-4.330433"
                        y3="3.174335"
                        z3="0.952946"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.529641"
                        y3="-2.145064"
                        z3="0.382944"/>
                  <atom elementType="O"
                        id="a5"
                        x3="0.421333"
                        y3="-2.122229"
                        z3="-2.716224"/>
                  <atom elementType="N"
                        id="a6"
                        x3="0.981433"
                        y3="-1.567745"
                        z3="-0.482954"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.263307"
                        y3="-0.959948"
                        z3="-0.598489"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.865336"
                        y3="-0.458544"
                        z3="0.599354"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.923597"
                        y3="-0.855141"
                        z3="-1.850743"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.139914"
                        y3="0.142052"
                        z3="0.497248"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.148048"
                        y3="-2.681654"
                        z3="-0.935015"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.165415"
                        y3="-2.076767"
                        z3="-1.477523"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.160328"
                        y3="-0.56208"
                        z3="1.941283"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.187825"
                        y3="-0.245239"
                        z3="-1.886792"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.819742"
                        y3="0.259705"
                        z3="-0.736834"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.164137"
                        y3="-0.890562"
                        z3="0.428923"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.527037"
                        y3="-0.416948"
                        z3="1.716172"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.456659"
                        y3="-0.087548"
                        z3="-0.700101"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.184626"
                        y3="0.813049"
                        z3="1.888706"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.117379"
                        y3="1.151637"
                        z3="-0.54545"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.476698"
                        y3="1.582158"
                        z3="0.743796"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.583332"
                        y3="-1.624982"
                        z3="0.461164"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.447214"
                        y3="-1.24242"
                        z3="-2.752821"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.61611"
                        y3="0.53119"
                        z3="1.404115"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.944496"
                        y3="-2.550427"
                        z3="-1.68751"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.006063"
                        y3="-3.76108"
                        z3="-0.756801"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.971234"
                        y3="-1.61306"
                        z3="2.238081"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.774251"
                        y3="-0.110268"
                        z3="2.737049"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.186433"
                        y3="-0.033311"
                        z3="1.945587"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.805135"
                        y3="0.728802"
                        z3="-0.796739"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.164157"
                        y3="-0.404487"
                        z3="-1.704844"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.459412"
                        y3="1.157769"
                        z3="2.888583"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.339438"
                        y3="1.768118"
                        z3="-1.420417"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">332.5249999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H12Cl3NO2/c1-9-2-3-11(17)7-13(9)19-15(20)8-21-14-5-4-10(16)6-12(14)18/h2-7,19H,8H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,10,15,20,18,19,9,11,8,21,14,17,7,16,12,3,1,2,6,5,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.1/rA:33ClClClOO1NC3C3C3C3CC3CC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s6;s7;s7;s8;s4;s5s6s11;s8;s1s9;s10s14;s4;s2s16;s16;s17;s18;s3s19s20;s6;s9;s10;s11;s11;s13;s13;s13;s15;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
