<?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-KIMIK2075</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000272751</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Mar-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="-1.26932"
                        y3="-2.58569"
                        z3="-1.19154"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-2.4891"
                        y3="-2.89772"
                        z3="1.36596"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="-3.68852"
                        y3="-1.20449"
                        z3="-0.58873"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.71548"
                        y3="3.7459"
                        z3="0.53851"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-1.6395"
                        y3="3.01861"
                        z3="-1.37354"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-1.02097"
                        y3="-0.48586"
                        z3="1.77883"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-1.04903"
                        y3="0.37287"
                        z3="-0.35644"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.17189"
                        y3="1.5186"
                        z3="-0.04443"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.13866"
                        y3="1.48055"
                        z3="-0.85538"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.02586"
                        y3="0.35816"
                        z3="-0.38737"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.94303"
                        y3="2.79151"
                        z3="-0.41652"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.94111"
                        y3="0.57541"
                        z3="0.65331"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.9356"
                        y3="-0.9078"
                        z3="-0.98427"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.34379"
                        y3="-0.57113"
                        z3="0.61854"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.76193"
                        y3="-0.46817"
                        z3="1.0892"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.75905"
                        y3="-1.94742"
                        z3="-0.54313"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.67347"
                        y3="-1.72995"
                        z3="0.49221"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.1708"
                        y3="-1.77295"
                        z3="0.0819"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.06149"
                        y3="1.5257"
                        z3="1.06537"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.66474"
                        y3="2.45523"
                        z3="-0.74979"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.92706"
                        y3="1.38573"
                        z3="-1.94179"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.34027"
                        y3="0.26522"
                        z3="-1.33018"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.01218"
                        y3="1.55271"
                        z3="1.12703"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.22245"
                        y3="-1.08746"
                        z3="-1.78637"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.47009"
                        y3="-0.29809"
                        z3="1.89926"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.68491"
                        y3="-2.93069"
                        z3="-1.00588"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.31222"
                        y3="-2.54165"
                        z3="0.83551"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.19351"
                        y3="4.60255"
                        z3="0.35753"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
               </bondArray>
               <formula concise="C11H10Cl3NO3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">300.48159999999984</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/C11H10Cl3NO3/c12-11(13,14)10(18)15-8(9(16)17)6-7-4-2-1-3-5-7/h1-5,8,15-16H,6H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,15,16,12,13,9,10,8,11,14,18,1,2,3,7,4,5,6/E:(2,3)(4,5)(12,13,14)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,9.3,10.3,17.1,18.1/rA:28ClClClOO1O1NCCC3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;;;s7;s8;s9;s4s5s8;s10;s10;s6s7;s12;s13;s15s16;s1s2s3s14;s8;s9;s9;s7;s12;s13;s15;s16;s17;s4;/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-18115.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=000272751.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000272751</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">35 35 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">34.9688527 34.9688527 34.9688527 15.9949146 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 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="28">3 3 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">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="28">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">1 2 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 12 12 13 13 14 15 15 16 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">18 18 18 11 28 11 14 8 14 22 9 11 19 10 20 21 12 13 15 23 16 24 18 17 25 17 26 27</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="28">1.7592 1.7365 1.754 1.3692 0.9976 1.2052 1.2074 1.4763 1.3887 1.022 1.5416 1.5341 1.1341 1.5053 1.1126 1.1109 1.4028 1.4025 1.3974 1.0884 1.3977 1.0882 1.5544 1.3987 1.0893 1.3983 1.0892 1.0885</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="46">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">11 8 8 14 7 7 7 9 9 11 8 8 8 10 10 20 9 9 12 4 4 5 10 10 15 10 10 16 6 6 7 12 12 17 13 13 17 15 15 16 1 1 1 2 2 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">4 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="46">28 14 22 22 9 11 19 11 19 19 10 20 21 20 21 21 12 13 13 5 8 8 15 23 23 16 24 24 7 18 18 17 25 25 17 26 26 16 27 27 2 3 14 3 14 14</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="46">113.1041 120.3496 116.8988 122.4658 112.0094 107.0998 109.5092 108.6755 109.8757 109.6089 110.8478 109.2939 110.7705 110.1819 110.6516 104.9312 119.981 120.1839 119.8343 121.2353 109.0054 129.7503 119.9324 120.3017 119.7653 119.944 120.3236 119.7313 124.7447 121.9124 113.3347 120.2255 119.8154 119.9587 120.2172 119.8191 119.9634 119.8463 120.0667 120.0865 109.2665 108.4439 109.5397 109.515 110.062 109.9862</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="63">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="63">28 28 14 14 14 22 22 22 8 8 22 22 7 7 7 11 11 11 19 19 19 7 7 9 9 19 19 8 8 20 20 21 21 9 9 13 13 9 9 12 12 10 10 23 23 10 10 24 24 6 6 6 7 7 7 12 12 25 25 13 13 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="63">4 4 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="63">11 11 8 8 8 8 8 8 14 14 14 14 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 18 18 17 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="63">5 8 9 11 19 9 11 19 6 18 6 18 10 20 21 10 20 21 10 20 21 4 5 4 5 4 5 12 13 12 13 12 13 15 23 15 23 16 24 16 24 17 25 17 25 17 26 17 26 1 2 3 1 2 3 16 27 16 27 15 27 15 27</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="63">1.2131 -179.7825 115.4344 -125.5069 -6.7234 -58.5761 60.4826 179.2661 6.345 -174.6827 -179.9873 -1.0149 -70.0128 168.3556 53.2212 171.8617 50.2301 -64.9043 51.9355 -69.696 175.1696 139.912 -41.1953 -98.8988 79.994 21.1931 -159.9141 -88.7782 90.8873 32.3308 -148.0038 147.9192 -32.4153 179.8428 0.1337 0.1762 -179.5329 -179.813 -0.1911 -0.1471 179.4748 -0.062 -179.8358 179.6487 -0.1251 0.0036 179.7948 -179.6206 0.1706 -121.2041 -1.0484 119.6983 59.7907 179.9464 -59.3069 -0.0816 -179.8397 179.6919 -0.0663 0.1109 179.869 -179.6801 0.078</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="63">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">147</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">168</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">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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= 9870 NPrTT= 48610 LenC2= 8572 LenP2D= 26801.</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= 224 RedAO= T EigKep= 1.03D-03 NBF= 224</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224</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 19 out of a maximum of 147</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="78">0.00054 0.00215 0.00290 0.00455 0.00723 0.01112 0.01528 0.02046 0.02058 0.02094 0.02104 0.02108 0.02111 0.02114 0.02117 0.02120 0.02247 0.04011 0.04164 0.04528 0.05114 0.05222 0.05536 0.06247 0.09164 0.10186 0.12102 0.12817 0.15564 0.15884 0.15995 0.15997 0.16000 0.16002 0.16007 0.17540 0.18757 0.19909 0.21188 0.21987 0.22000 0.22171 0.23408 0.23574 0.24345 0.24815 0.25047 0.25115 0.25644 0.26088 0.28265 0.29024 0.29539 0.30265 0.30629 0.31331 0.32299 0.32527 0.32536 0.34480 0.34895 0.34936 0.34996 0.35023 0.35130 0.36234 0.41651 0.41677 0.44038 0.45302 0.45624 0.45802 0.46237 0.48090 0.49326 0.51977 0.95520 1.01933</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-8.81741351D-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">0.00100118 0.00000043</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000030 0.00000015</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="137">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="137">3.57912 3.48157 3.52233 2.63030 1.88157 2.36300 2.37887 2.76865 2.58990 1.93777 2.97894 2.88355 2.08587 2.87000 2.08841 2.09123 2.67942 2.67914 2.66744 2.07373 2.67011 2.07311 2.95716 2.67291 2.07047 2.67081 2.07042 2.07046 1.92020 2.11238 2.05871 2.10919 1.96745 1.88956 1.88663 1.90376 1.89504 1.92133 1.96347 1.86392 1.88498 1.93602 1.93142 1.88057 2.10355 2.10588 2.07359 2.15319 1.93782 2.19115 2.10609 2.08777 2.08932 2.10639 2.08725 2.08954 2.18422 2.08088 2.01703 2.09623 2.09256 2.09438 2.09530 2.09232 2.09556 2.08876 2.09686 2.09756 1.88742 1.88270 1.98076 1.91492 1.91558 1.88175 0.00250 3.09801 1.77411 -2.40149 -0.32058 -1.44865 0.65894 2.73985 0.00410 3.09570 -3.05398 0.03762 -1.05685 3.09833 1.07984 3.12688 0.99888 -1.01961 1.03299 -1.09502 -3.11351 2.85220 -0.33668 -1.28427 1.81003 0.79333 -2.39556 -1.51831 1.60394 0.56826 -2.59268 2.65460 -0.50634 3.11935 -0.01962 -0.00325 3.14096 -3.11718 0.02922 0.00540 -3.13139 -0.00091 -3.14005 3.13806 -0.00108 -0.00338 3.13852 3.13340 -0.00789 -2.88803 -0.77413 1.31098 0.30040 2.41430 -1.78377 0.00299 -3.13814 -3.14107 0.00099 -0.00086 3.14027 3.14043 -0.00163</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="137">-0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00004 0.00003 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00008 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00003 0.00004 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00003 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00006 0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00003 0.00012 0.00000 -0.00004 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00001 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="137">-0.00004 0.00006 -0.00019 0.00001 0.00000 -0.00001 0.00001 0.00004 0.00004 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00004 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00001 -0.00001 -0.00004 0.00004 0.00002 0.00006 -0.00008 0.00003 0.00003 -0.00004 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00004 -0.00006 0.00012 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00004 0.00000 0.00012 -0.00006 -0.00018 0.00015 0.00001 -0.00006 0.00051 0.00050 0.00041 0.00032 0.00031 0.00022 -0.00005 0.00041 0.00015 0.00061 -0.00027 -0.00028 -0.00027 -0.00023 -0.00024 -0.00023 -0.00018 -0.00019 -0.00018 -0.00005 -0.00012 -0.00007 -0.00014 -0.00004 -0.00011 0.00035 0.00051 0.00038 0.00055 0.00037 0.00053 0.00008 0.00008 -0.00008 -0.00008 -0.00013 -0.00005 0.00003 0.00011 0.00007 0.00002 0.00007 0.00002 0.00003 0.00004 -0.00005 -0.00004 -0.00047 -0.00057 -0.00065 -0.00090 -0.00100 -0.00108 0.00000 -0.00006 0.00004 -0.00002 -0.00004 0.00001 -0.00005 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="137">-0.00008 0.00000 0.00010 0.00002 0.00001 0.00001 -0.00006 0.00004 -0.00007 0.00000 -0.00009 -0.00005 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00023 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00007 -0.00002 0.00011 0.00013 -0.00011 0.00003 -0.00010 0.00006 -0.00001 0.00017 -0.00009 0.00004 -0.00002 -0.00008 -0.00002 0.00003 -0.00002 -0.00001 0.00003 0.00000 -0.00003 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00005 -0.00001 -0.00005 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00007 0.00001 0.00007 -0.00014 -0.00014 -0.00011 -0.00049 -0.00060 -0.00066 -0.00033 -0.00044 -0.00050 -0.00010 -0.00040 -0.00026 -0.00056 0.00008 0.00006 0.00012 0.00020 0.00019 0.00024 0.00024 0.00022 0.00028 0.00034 0.00037 0.00037 0.00040 0.00037 0.00040 0.00070 0.00068 0.00068 0.00067 0.00059 0.00057 0.00006 0.00011 0.00008 0.00013 -0.00004 -0.00010 -0.00005 -0.00011 -0.00005 -0.00002 -0.00009 -0.00007 0.00000 -0.00003 0.00005 0.00002 0.00102 0.00112 0.00108 0.00131 0.00141 0.00137 -0.00001 0.00003 -0.00004 0.00000 0.00004 0.00000 0.00007 0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="137">-0.00012 0.00006 -0.00009 0.00003 0.00001 0.00000 -0.00004 0.00008 -0.00003 0.00000 -0.00010 -0.00005 -0.00002 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00027 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00005 -0.00005 0.00010 0.00012 -0.00015 0.00008 -0.00008 0.00011 -0.00009 0.00020 -0.00006 0.00001 -0.00004 -0.00007 -0.00003 0.00003 -0.00003 0.00000 0.00005 -0.00001 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00007 0.00007 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00004 -0.00001 0.00020 -0.00006 -0.00011 0.00001 -0.00013 -0.00017 0.00002 -0.00010 -0.00025 -0.00001 -0.00013 -0.00028 -0.00014 0.00001 -0.00010 0.00005 -0.00019 -0.00022 -0.00015 -0.00003 -0.00006 0.00001 0.00006 0.00003 0.00009 0.00029 0.00025 0.00030 0.00026 0.00033 0.00030 0.00104 0.00119 0.00107 0.00122 0.00095 0.00110 0.00015 0.00019 0.00000 0.00005 -0.00017 -0.00015 -0.00002 0.00000 0.00002 0.00000 -0.00003 -0.00004 0.00003 0.00001 0.00001 -0.00001 0.00055 0.00055 0.00043 0.00041 0.00041 0.00029 -0.00001 -0.00004 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="137">3.57901 3.48163 3.52224 2.63034 1.88157 2.36300 2.37883 2.76873 2.58987 1.93777 2.97883 2.88351 2.08586 2.87000 2.08843 2.09124 2.67943 2.67913 2.66743 2.07374 2.67012 2.07312 2.95743 2.67293 2.07047 2.67081 2.07042 2.07047 1.92018 2.11232 2.05867 2.10929 1.96757 1.88942 1.88671 1.90368 1.89516 1.92124 1.96366 1.86386 1.88498 1.93598 1.93135 1.88054 2.10358 2.10585 2.07359 2.15324 1.93782 2.19111 2.10609 2.08777 2.08932 2.10639 2.08724 2.08954 2.18422 2.08081 2.01710 2.09623 2.09257 2.09438 2.09529 2.09232 2.09558 2.08876 2.09685 2.09757 1.88738 1.88269 1.98095 1.91487 1.91547 1.88176 0.00237 3.09784 1.77413 -2.40159 -0.32083 -1.44866 0.65880 2.73957 0.00396 3.09570 -3.05408 0.03766 -1.05704 3.09812 1.07969 3.12685 0.99883 -1.01960 1.03304 -1.09498 -3.11341 2.85249 -0.33643 -1.28398 1.81029 0.79366 -2.39526 -1.51727 1.60513 0.56933 -2.59146 2.65555 -0.50523 3.11949 -0.01943 -0.00325 3.14101 -3.11735 0.02907 0.00538 -3.13139 -0.00089 -3.14004 3.13803 -0.00112 -0.00335 3.13853 3.13340 -0.00790 -2.88748 -0.77358 1.31141 0.30081 2.41471 -1.78348 0.00297 -3.13818 -3.14107 0.00097 -0.00087 3.14028 3.14044 -0.00160</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">0.000116 0.000018 0.004308 0.001001</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">-9.097096e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="28">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">1 2 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 12 12 13 13 14 15 15 16 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">18 18 18 11 28 11 14 8 14 22 9 11 19 10 20 21 12 13 15 23 16 24 18 17 25 17 26 27</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="28">1.894 1.8424 1.8639 1.3919 0.9957 1.2504 1.2588 1.4651 1.3705 1.0254 1.5764 1.5259 1.1038 1.5187 1.1051 1.1066 1.4179 1.4177 1.4116 1.0974 1.413 1.097 1.5649 1.4144 1.0956 1.4133 1.0956 1.0956</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="46">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">11 8 8 14 7 7 7 9 9 11 8 8 8 10 10 20 9 9 12 4 4 5 10 10 15 10 10 16 6 6 7 12 12 17 13 13 17 15 15 16 1 1 1 2 2 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">4 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="46">28 14 22 22 9 11 19 11 19 19 10 20 21 20 21 21 12 13 13 5 8 8 15 23 23 16 24 24 7 18 18 17 25 25 17 26 26 16 27 27 2 3 14 3 14 14</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="46">110.0194 121.0303 117.9555 120.8478 112.7264 108.2639 108.096 109.0772 108.5779 110.0841 112.4983 106.7948 108.0013 110.926 110.6625 107.7487 120.5247 120.6582 118.808 123.3688 111.0292 125.5437 120.67 119.6204 119.7095 120.6872 119.5905 119.7217 125.1466 119.2257 115.5672 120.1053 119.8951 119.9994 120.0517 119.8813 120.067 119.677 120.1414 120.1816 108.1412 107.8708 113.4891 109.7169 109.7548 107.8163</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-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="62">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="62">28 28 14 14 14 22 22 22 8 8 22 22 7 7 7 11 11 11 19 19 19 7 7 9 9 19 19 8 8 20 20 21 21 9 9 13 13 9 9 12 12 10 10 23 23 10 10 24 24 6 6 6 7 7 7 12 12 25 25 13 13 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="62">4 4 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="62">11 11 8 8 8 8 8 8 14 14 14 14 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 18 18 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="62">5 8 9 11 19 9 11 19 6 18 6 18 10 20 21 10 20 21 10 20 21 4 5 4 5 4 5 12 13 12 13 12 13 15 23 15 23 16 24 16 24 17 25 17 25 17 26 17 26 1 2 3 1 2 3 16 27 16 27 15 27 15</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="62">0.1431 177.5031 101.6489 -137.5952 -18.3679 -83.0015 37.7544 156.9816 0.235 177.3704 -174.9801 2.1553 -60.5532 177.5213 61.8703 179.1571 57.2316 -58.4194 59.1857 -62.7398 -178.3908 163.4193 -19.2904 -73.5834 103.7069 45.4543 -137.2555 -86.9928 91.8988 32.5588 -148.5496 152.0974 -29.0109 178.7255 -1.1243 -0.1864 179.9638 -178.6011 1.6743 0.3094 -179.4152 -0.0521 -179.9113 179.7975 -0.0617 -0.1938 179.8238 179.5305 -0.452 -165.4721 -44.3546 75.1138 17.2118 138.3292 -102.2024 0.1711 -179.8023 -179.9698 0.0568 -0.0492 179.9242 179.9333</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="62">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-1.269324"
                                 y3="-2.585687"
                                 z3="-1.191538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-2.489104"
                                 y3="-2.89772"
                                 z3="1.365963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="-3.688522"
                                 y3="-1.204485"
                                 z3="-0.588727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.715479"
                                 y3="3.7459"
                                 z3="0.538505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.6395"
                                 y3="3.018614"
                                 z3="-1.373539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.020973"
                                 y3="-0.485856"
                                 z3="1.778834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-1.049027"
                                 y3="0.372871"
                                 z3="-0.356442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.171891"
                                 y3="1.518598"
                                 z3="-0.044425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.138661"
                                 y3="1.480553"
                                 z3="-0.855383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.025856"
                                 y3="0.35816"
                                 z3="-0.38737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.943027"
                                 y3="2.791506"
                                 z3="-0.416516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.941107"
                                 y3="0.575408"
                                 z3="0.653305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.935597"
                                 y3="-0.9078"
                                 z3="-0.984265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.343788"
                                 y3="-0.571132"
                                 z3="0.618537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.761931"
                                 y3="-0.468174"
                                 z3="1.089195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.759054"
                                 y3="-1.947415"
                                 z3="-0.543132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.67347"
                                 y3="-1.729947"
                                 z3="0.492207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.170798"
                                 y3="-1.772945"
                                 z3="0.081896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.061492"
                                 y3="1.525704"
                                 z3="1.065371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.664742"
                                 y3="2.45523"
                                 z3="-0.749786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.927059"
                                 y3="1.385732"
                                 z3="-1.941789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.340271"
                                 y3="0.265223"
                                 z3="-1.330183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.012175"
                                 y3="1.552706"
                                 z3="1.127025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.222445"
                                 y3="-1.087463"
                                 z3="-1.78637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.470094"
                                 y3="-0.298088"
                                 z3="1.899264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.684907"
                                 y3="-2.93069"
                                 z3="-1.005878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.312222"
                                 y3="-2.541649"
                                 z3="0.835514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.193511"
                                 y3="4.602545"
                                 z3="0.357525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                        </bondArray>
                        <formula concise="C11H10Cl3NO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">300.48159999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H10Cl3NO3/c12-11(13,14)10(18)15-8(9(16)17)6-7-4-2-1-3-5-7/h1-5,8,15-16H,6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,15,16,12,13,9,10,8,11,14,18,1,2,3,7,4,5,6/E:(2,3)(4,5)(12,13,14)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,9.3,10.3,17.1,18.1/rA:28ClClClOO1O1NCCC3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;;;s7;s8;s9;s4s5s8;s10;s10;s6s7;s12;s13;s15s16;s1s2s3s14;s8;s9;s9;s7;s12;s13;s15;s16;s17;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </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">17  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">18  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">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <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>
                     </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="224">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="224">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   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  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  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="224">0.74385 1.22399 0.97463 1.01076 1.09115 0.89919 1.79780 1.79862 1.79185 0.22717 0.22742 0.22792 0.86608 0.87381 0.78810 0.78357 0.82906 0.67030 0.74386 1.22398 0.97477 1.01035 1.09563 0.89346 1.80271 1.79384 1.79162 0.22664 0.22759 0.22780 0.93089 0.81591 0.78696 0.89391 0.70688 0.62055 0.74386 1.22399 0.97458 1.01102 1.09135 0.90130 1.78693 1.80128 1.80001 0.22848 0.22697 0.22701 0.72416 0.91004 0.89478 0.54841 0.86964 0.84187 1.13232 0.85942 0.95285 0.87161 1.23100 1.02888 1.20529 0.47137 0.23300 0.41813 1.13246 0.85921 0.97603 0.82446 1.04881 1.26588 1.09611 0.30044 0.42091 0.27057 1.13246 0.85919 0.97730 0.83223 1.08596 1.24302 1.07825 0.35390 0.40264 0.19795 1.15914 0.83117 0.82011 0.72270 1.11146 1.00971 0.99420 0.37333 0.21269 0.14654 1.17434 0.81404 0.73318 0.60983 0.84633 0.78654 0.96612 0.01580 -0.00253 0.18497 1.17424 0.81410 0.72098 0.71855 0.86327 0.91752 0.90638 0.12468 0.20220 0.20234 1.17436 0.81392 0.75703 0.36357 0.84441 0.90061 0.85672 0.00122 -0.18851 -0.05456 1.17460 0.81382 0.81138 0.21674 0.79095 0.86834 0.80155 0.15586 0.11082 0.09931 1.17436 0.81402 0.75256 0.53871 0.84652 0.93012 0.85434 0.13182 0.20854 0.15735 1.17436 0.81399 0.75462 0.52805 0.85632 0.91039 0.86342 0.20961 0.04091 0.23864 1.17444 0.81415 0.78759 0.13006 0.80197 0.84833 0.86863 0.07277 -0.01082 0.04036 1.17439 0.81412 0.75679 0.50789 0.85178 0.90872 0.85969 0.18309 -0.02213 0.18999 1.17439 0.81411 0.75628 0.51166 0.84030 0.93049 0.85049 0.09416 0.15435 0.10969 1.17439 0.81414 0.75580 0.52556 0.85093 0.92138 0.84852 0.15911 0.08400 0.10828 1.17447 0.81361 0.69549 1.10227 0.84237 0.88652 0.83014 0.19343 0.24278 0.23870 0.49075 0.19552 0.50829 0.25198 0.50975 0.25517 0.48672 0.18264 0.51964 0.24003 0.51980 0.24629 0.51900 0.25090 0.51912 0.24782 0.51895 0.24712 0.46913 0.14712</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.8180 1.9851 -1.4536</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.0593</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-124.6827 -112.5159 -129.9337</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.1807 2.5540 5.5195</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-2.3053 9.8616 -7.5563 -3.1807 2.5540 5.5195</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">125.4114 207.6652 3.2117 46.3208 42.6199 34.5634 50.9450 38.1258 19.7338 -10.5922</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4034.5104 -2629.5879 -798.7132 -321.5547 44.2964 -405.4165 138.9093 -55.3809 105.4790 -1136.8990 -796.6504 -670.0641 37.5497 -83.0858 -63.4186</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-2.417146"
                                 y3="-1.865709"
                                 z3="-1.744935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-1.311312"
                                 y3="-3.390932"
                                 z3="0.62261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="-3.712728"
                                 y3="-1.578299"
                                 z3="0.987644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.496996"
                                 y3="3.985827"
                                 z3="-0.046832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.911108"
                                 y3="2.78968"
                                 z3="-1.45578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.632874"
                                 y3="-0.60629"
                                 z3="1.68431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-1.021307"
                                 y3="0.398227"
                                 z3="-0.386786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.22826"
                                 y3="1.59511"
                                 z3="-0.095101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.196151"
                                 y3="1.56116"
                                 z3="-0.769561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.034877"
                                 y3="0.386354"
                                 z3="-0.297402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.993428"
                                 y3="2.812158"
                                 z3="-0.60668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.830342"
                                 y3="0.493043"
                                 z3="0.871469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.018918"
                                 y3="-0.843203"
                                 z3="-1.003032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.151747"
                                 y3="-0.605379"
                                 z3="0.537375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.590219"
                                 y3="-0.605421"
                                 z3="1.328019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.776175"
                                 y3="-1.945797"
                                 z3="-0.547724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.563807"
                                 y3="-1.829638"
                                 z3="0.62003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.07871"
                                 y3="-1.794069"
                                 z3="0.117194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.097828"
                                 y3="1.66175"
                                 z3="0.998935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.687827"
                                 y3="2.520416"
                                 z3="-0.525806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.054369"
                                 y3="1.523904"
                                 z3="-1.866441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.534912"
                                 y3="0.366263"
                                 z3="-1.273738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.853023"
                                 y3="1.438762"
                                 z3="1.427638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.415501"
                                 y3="-0.93697"
                                 z3="-1.914403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.19936"
                                 y3="-0.509369"
                                 z3="2.233644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.751869"
                                 y3="-2.890736"
                                 z3="-1.101691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.150857"
                                 y3="-2.683635"
                                 z3="0.975687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.979342"
                                 y3="4.772491"
                                 z3="-0.420844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                        </bondArray>
                        <formula concise="C11H10Cl3NO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">300.48159999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H10Cl3NO3/c12-11(13,14)10(18)15-8(9(16)17)6-7-4-2-1-3-5-7/h1-5,8,15-16H,6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,15,16,12,13,9,10,8,11,14,18,1,2,3,7,4,5,6/E:(2,3)(4,5)(12,13,14)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,9.3,10.3,17.1,18.1/rA:28ClClClOO1O1NCCC3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;;;s7;s8;s9;s4s5s8;s10;s10;s6s7;s12;s13;s15s16;s1s2s3s14;s8;s9;s9;s7;s12;s13;s15;s16;s17;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 3.025632 0.000000 3.037783 3.030789 0.000000 6.388349 7.451701 6.509268 0.000000 4.691730 6.548238 5.319342 2.327147 0.000000 4.065647 3.056422 3.303883 4.909466 4.798610 0.000000 2.986359 3.932011 3.611020 3.641613 2.766503 2.334389 0.000000 4.414799 5.152546 4.835740 2.406258 2.471926 2.859402 1.465105 0.000000 5.074515 5.722650 6.086137 3.044355 3.411043 3.750287 2.532992 1.576387 0.000000 5.194964 5.129454 6.208556 4.407876 4.763256 3.468345 3.057514 2.573675 1.518737 0.000000 5.020462 6.331708 5.404866 1.391896 1.250444 4.130910 2.424086 1.525910 2.527011 3.892404 0.000000 6.320238 5.683353 6.864089 4.910601 5.759512 3.723320 4.053073 3.391734 2.550379 1.417888 4.710036 0.000000 4.612440 4.497119 6.111868 5.528443 5.371026 3.782848 3.341239 3.437953 2.551943 1.417738 4.753208 2.440844 0.000000 2.898035 2.791421 2.776317 4.674310 4.009454 1.258844 1.370516 2.468807 3.451753 3.440198 3.607421 4.144296 3.533063 0.000000 6.864387 5.681697 7.375322 6.298818 7.038526 4.238096 5.021358 4.631241 3.850386 2.458597 6.035953 1.411550 2.821228 4.807428 0.000000 5.330133 4.490619 6.678194 6.793284 6.724576 4.289274 4.465559 4.665782 3.852847 2.459901 6.070545 2.822230 1.412960 4.289841 2.444930 0.000000 6.431653 5.119027 7.290149 7.124216 7.458001 4.499045 5.196184 5.159465 4.362827 2.844280 6.619628 2.448681 2.448278 4.872586 1.414444 1.413332 0.000000 1.893989 1.842368 1.863935 5.994658 4.849029 2.440720 2.485610 3.867269 4.771646 4.674156 4.787395 5.467962 4.353115 1.564863 5.917410 4.902555 5.664990 0.000000 5.034980 5.209968 4.854436 2.579592 3.253588 2.428996 2.090341 1.103797 2.193645 2.802776 2.168764 3.155361 3.842301 2.542373 4.341665 4.864817 5.073552 4.079711 0.000000 6.129859 6.727387 6.946654 2.674005 3.726888 4.477338 3.444187 2.170965 1.105140 2.174127 2.698293 2.714399 3.413400 4.354783 4.102026 4.596959 4.873931 5.763248 2.500141 0.000000 4.853417 5.995619 6.363543 3.432023 3.250367 4.471280 2.786568 2.188117 1.106633 2.171934 2.727649 3.422412 2.697967 3.896040 4.600992 4.091754 4.870940 4.975936 3.091430 1.786507 0.000000 2.445825 4.214576 3.692973 3.960280 2.459190 3.241848 1.025425 2.146298 3.023356 3.700950 2.592407 4.865535 3.763748 2.090702 5.829260 4.945522 5.865601 2.626297 2.984718 3.947889 2.897552 0.000000 6.982796 6.427730 7.239154 4.459174 5.730273 4.049642 4.402872 3.440565 2.754613 2.180066 4.562878 1.097371 3.436751 4.583587 2.175331 3.919592 3.440913 6.040733 2.990156 2.518651 3.754113 5.263238 0.000000 3.947209 4.460256 5.927218 5.601732 5.016431 4.154025 3.170867 3.524662 2.756706 2.179336 4.644248 3.436247 1.097042 3.565380 3.918242 2.176459 3.440265 4.131769 4.187009 3.735756 2.487693 3.288435 4.345090 0.000000 7.838808 6.423889 8.080611 6.889349 7.863421 4.864324 5.911494 5.427312 4.724997 3.448696 6.787123 2.175905 3.916867 5.614348 1.095645 3.438719 2.179630 6.748628 4.970321 4.806450 5.553005 6.778668 2.501496 5.013881 0.000000 5.308781 4.442168 6.919453 7.678214 7.357707 4.943377 5.056207 5.478797 4.727573 3.449678 6.840708 3.917841 2.177003 4.811197 3.439329 1.095619 2.179334 5.101260 5.767021 5.544763 4.791179 5.386477 5.015206 2.502715 4.346332 0.000000 7.156078 5.519079 7.940899 8.193279 8.521539 5.263230 6.172965 6.215377 5.458430 3.939919 7.692288 3.441788 3.442046 5.712170 2.181152 2.180582 1.095642 6.351051 6.077355 5.950054 5.947210 6.832991 4.345433 4.345760 2.512418 2.513077 0.000000 6.919985 8.236533 7.056045 0.995682 2.422977 5.786450 4.374598 3.281155 3.894486 5.323434 1.969172 5.873453 6.392537 5.465290 7.270581 7.697753 8.081567 6.679656 3.531225 3.492371 4.096224 4.522271 5.405336 6.368982 7.858964 8.550470 9.157678 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3367338 0.2638639 0.1782597</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= 215 215 216 217 217 MxSgAt= 28 MxSgA2= 28.</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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= 9870 NPrTT= 48610 LenC2= 8558 LenP2D= 26745.</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= 224 RedAO= T EigKep= 1.11D-03 NBF= 224</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224</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= 216 217 217 217 217 MxSgAt= 28 MxSgA2= 28.</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">-2084.23141318644</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2083.45561804279</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.775795143648</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2084.40720120237</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.951583159575</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2084.53081789101</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.123616688642</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2084.58627969398</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.055461802966</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2084.61123195255</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.024952258570</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2084.61417875649</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002946803948</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2084.61470541493</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000526658435</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2084.61475126638</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000045851446</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2084.61475390448</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002638109</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2084.61494010764</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000186203153</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2084.61493749264</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002614995</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2084.61494080316</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003310522</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2084.61494075715</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000046012</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2084.61494083438</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000077229</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2084.61494083845</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004066</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2084.61494083861</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000166</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2084.61494083870</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000084</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2084.61494083866</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000040</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">-2084.61494084</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">2.078698641835e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.428541332273e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.513842223171e+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=323399622.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      171822 IEndB=      171822 NGot=   402653184 MDV=    84948763</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    84948763 LenY=    84898146</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=  25200 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">7.15267764e-01 7.81010036e-01 -5.71906915e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="28">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="28">17 17 17 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.031059947 -0.025155942 -0.040950447</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008494684 -0.033103420 0.041950075</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.049186420 0.022749057 -0.020656416</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008259468 0.017970418 0.024195485</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.037877133 0.000105100 -0.060162855</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020221200 0.005553994 0.067790619</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009292990 -0.001939723 0.008412456</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011847700 0.002496852 0.007001497</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009047497 0.007495358 -0.008495874</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002893486 0.007844013 -0.006372507</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.030515938 -0.008485994 0.047528788</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000893189 0.002443243 0.002873415</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001742360 -0.001360751 -0.002851678</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012788595 0.008459635 -0.064488370</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006785575 0.002254701 0.008888827</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001145238 -0.010269830 -0.004464586</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005861972 -0.007734037 0.002923560</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015870340 0.021338112 0.013184450</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007019812 -0.001591153 -0.019452473</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003133901 -0.002439932 0.002871474</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003578884 -0.000905377 0.002825299</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002555219 -0.000938105 0.000338810</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000128903 0.005617602 0.001595685</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002413925 0.000232300 -0.004287915</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003074164 0.000542197 0.003187258</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000129864 -0.004096930 -0.001823293</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002977593 -0.003630424 0.001442578</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000818448 -0.003450965 -0.003003860</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.067790619</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.019167622</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-2084.64525088025</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2084.64575060107</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000499720822</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2084.64574972615</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000874915</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2084.64575222825</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002502099</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2084.64575659841</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004370161</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2084.64577954748</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022949069</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2084.64577998068</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000433194</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2084.64577965480</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000325871</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2084.64578006854</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000413739</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2084.64578008882</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000020273</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2084.64578008949</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000671</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2084.64578008969</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000201</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2084.64578008972</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2084.64578008971</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000008</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">-2084.64578009</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.077464890180e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.366785756727e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.483857391470e+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=323399622.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      171822 IEndB=      171822 NGot=   402653184 MDV=    84948763</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    84948763 LenY=    84898146</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=  25200 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="224">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="224">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="224">-100.734778 -100.730689 -100.730419 -18.841141 -18.798118 -18.768975 -14.061316 -10.089759 -10.067624 -10.045368 -9.986897 -9.930999 -9.923849 -9.910710 -9.910429 -9.910345 -9.910094 -9.909615 -9.213469 -9.209223 -9.208998 -7.039646 -7.036049 -7.036004 -7.025608 -7.025067 -7.020850 -7.020681 -7.020657 -7.020146 -1.048591 -0.988385 -0.969295 -0.887202 -0.859655 -0.785601 -0.772286 -0.771271 -0.745440 -0.694302 -0.678758 -0.641781 -0.624987 -0.580239 -0.565719 -0.551241 -0.534563 -0.499515 -0.469816 -0.464613 -0.462594 -0.447855 -0.435943 -0.434249 -0.425890 -0.410542 -0.409380 -0.391407 -0.380264 -0.378028 -0.374631 -0.364170 -0.357740 -0.344050 -0.324036 -0.314363 -0.312448 -0.308270 -0.306845 -0.305690 -0.302463 -0.286133 -0.283297 -0.273720 -0.266164 -0.251868 -0.240147 -0.229772 -0.224084 -0.101540 -0.092383 -0.082504 -0.058991 -0.042033 -0.041647 0.004338 0.013179 0.060101 0.082438 0.085090 0.088408 0.101475 0.106260 0.120474 0.128308 0.133714 0.136487 0.145252 0.151517 0.158051 0.163530 0.180205 0.195836 0.207996 0.217820 0.230342 0.245170 0.251190 0.264073 0.265589 0.278410 0.283703 0.288129 0.309184 0.310638 0.321987 0.326755 0.328837 0.337641 0.344891 0.354450 0.360321 0.368914 0.375971 0.387422 0.390701 0.394442 0.408221 0.417839 0.424184 0.437112 0.450100 0.452074 0.471745 0.488142 0.493130 0.503321 0.516896 0.533480 0.544227 0.563683 0.570834 0.575441 0.586122 0.588154 0.598533 0.612448 0.631625 0.644684 0.656520 0.663023 0.666778 0.676440 0.688727 0.706748 0.713262 0.718458 0.736515 0.739956 0.745867 0.747658 0.760073 0.780835 0.808351 0.812979 0.834267 0.849064 0.879682 0.890540 0.903312 0.913270 0.923698 0.932512 0.963880 0.967480 0.983366 1.001412 1.027936 1.045574 1.062871 1.083613 1.116016 1.142850 1.169391 1.212195 1.229180 1.242863 1.308292 1.384889 1.482695 1.492144 1.582836 1.670339 1.684041 5.840608 5.846392 5.861739 5.869570 5.881293 5.891000 5.893083 5.895604 5.903542 8.581865 8.688303 8.717972 22.297606 22.363660 22.409089 22.488870 22.534004 22.551432 22.582573 22.629645 22.662831 22.673159 22.773686 31.470708 41.433645 41.498615 41.530374 217.459656 217.568302 217.598820</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="224">137.016893 137.016935 137.016931 29.115874 29.117078 29.116945 22.044730 15.960900 15.956474 15.957487 15.957488 15.956254 15.955387 15.954763 15.955167 15.955489 15.955824 15.956346 21.398313 21.398485 21.398418 20.479132 20.478363 20.478002 20.497228 20.498233 20.498325 20.498571 20.498248 20.498949 2.509612 2.444495 2.842525 2.147060 2.314836 1.517580 3.084350 3.152118 1.688781 1.659831 1.604900 2.133354 1.697165 2.089871 1.487844 1.438281 1.501685 1.918827 1.325691 1.572644 1.654143 1.752454 2.064508 1.736251 1.771926 1.568569 1.416876 1.714231 2.239942 1.350909 1.612764 1.582533 1.896196 1.398924 1.067449 2.249048 2.314300 1.581437 2.234864 2.250660 1.557016 2.523599 2.521448 2.628594 2.391785 2.005213 2.462129 1.157622 1.308374 3.033113 2.448553 2.306763 2.648194 1.386915 1.506483 2.436597 1.682940 1.733147 1.676648 1.246150 1.403393 1.913182 1.310997 1.984973 1.234974 1.276298 1.721878 1.437042 1.819589 1.574165 1.496526 1.575657 1.637774 0.971475 1.420918 1.207836 1.775444 1.638828 1.363490 1.682137 1.553330 1.463145 1.656713 1.522631 1.697670 2.135960 2.104233 1.747382 2.204074 1.615467 1.855694 1.846948 1.710896 1.865056 1.754837 1.954536 2.005915 1.776205 2.101855 1.856365 2.217003 2.202283 2.997529 2.829072 2.208529 2.084250 2.350398 2.634156 2.324838 2.754929 2.608425 2.526877 2.699039 2.993690 2.533410 2.488291 2.995090 2.812671 2.568307 2.107775 2.756651 2.552550 2.629340 2.444697 2.999108 2.926331 2.694017 2.803429 2.868534 2.932357 2.712799 2.712352 2.658946 2.805028 2.999531 2.872913 2.833437 2.973524 2.917458 2.882736 2.926607 3.042443 3.168610 3.067842 3.483584 3.298683 2.943021 3.003450 3.034301 2.973187 2.935917 2.765761 2.874730 2.961668 2.980907 2.721125 2.968030 2.776915 2.874721 3.578973 3.103862 4.878634 5.125512 5.135239 16.521155 16.523340 16.551561 16.520464 16.512102 16.575348 16.525380 16.539249 16.549509 34.767197 34.786015 34.789960 57.408338 57.407873 57.405705 57.379117 57.410075 57.406279 57.398698 57.395908 57.384929 57.396469 57.382172 80.073677 105.853483 105.842553 105.844438 561.677990 561.795914 561.831555</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">2.077464890180D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT5242S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-14T06:55:11.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="28">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">Cl Cl Cl O O O N C C C C C C C C C C C H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">0.174744 0.232642 0.194329 -0.403860 -0.194865 -0.162888 -0.381052 -0.128634 -0.644260 0.531224 0.156617 -0.408336 -0.390322 0.472517 -0.224328 -0.235905 -0.242109 -1.019774 0.313733 0.239732 0.235080 0.330645 0.240330 0.233908 0.230098 0.233064 0.233923 0.383749</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="74">-18.76898 -14.06132 -10.08976 -10.06762 -10.04537 -9.98690 -9.93100 -9.92385 -9.91071 -9.91043 -9.91035 -9.91009 -9.90962 -9.21347 -9.20922 -9.20900 -7.03965 -7.03605 -7.03600 -7.02561 -7.02507 -7.02085 -7.02068 -7.02066 -7.02015 -1.04859 -0.98839 -0.96929 -0.88720 -0.85966 -0.78560 -0.77229 -0.77127 -0.74544 -0.69430 -0.67876 -0.64178 -0.62499 -0.58024 -0.56572 -0.55124 -0.53456 -0.49951 -0.46982 -0.46461 -0.46259 -0.44785 -0.43594 -0.43425 -0.42589 -0.41054 -0.40938 -0.39141 -0.38026 -0.37803 -0.37463 -0.36417 -0.35774 -0.34405 -0.32404 -0.31436 -0.31245 -0.30827 -0.30685 -0.30569 -0.30246 -0.28613 -0.28330 -0.27372 -0.26616 -0.25187 -0.24015 -0.22977 -0.22408</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="145">-0.10154 -0.09238 -0.08250 -0.05899 -0.04203 -0.04165 0.00434 0.01318 0.06010 0.08244 0.08509 0.08841 0.10147 0.10626 0.12047 0.12831 0.13371 0.13649 0.14525 0.15152 0.15805 0.16353 0.18020 0.19584 0.20800 0.21782 0.23034 0.24517 0.25119 0.26407 0.26559 0.27841 0.28370 0.28813 0.30918 0.31064 0.32199 0.32675 0.32884 0.33764 0.34489 0.35445 0.36032 0.36891 0.37597 0.38742 0.39070 0.39444 0.40822 0.41784 0.42418 0.43711 0.45010 0.45207 0.47174 0.48814 0.49313 0.50332 0.51690 0.53348 0.54423 0.56368 0.57083 0.57544 0.58612 0.58815 0.59853 0.61245 0.63163 0.64468 0.65652 0.66302 0.66678 0.67644 0.68873 0.70675 0.71326 0.71846 0.73652 0.73996 0.74587 0.74766 0.76007 0.78083 0.80835 0.81298 0.83427 0.84906 0.87968 0.89054 0.90331 0.91327 0.92370 0.93251 0.96388 0.96748 0.98337 1.00141 1.02794 1.04557 1.06287 1.08361 1.11602 1.14285 1.16939 1.21220 1.22918 1.24286 1.30829 1.38489 1.48270 1.49214 1.58284 1.67034 1.68404 5.84061 5.84639 5.86174 5.86957 5.88129 5.89100 5.89308 5.89560 5.90354 8.58187 8.68830 8.71797 22.29761 22.36366 22.40909 22.48887 22.53400 22.55143 22.58257 22.62965 22.66283 22.67316 22.77369 31.47071 41.43364 41.49862 41.53037 217.45966 217.56830 217.59882</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
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                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">7.68813875e-01 1.18899921e+00 -6.35144987e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.9541 3.0221 -1.6144</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.9444</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-128.1980 -110.3126 -128.2573</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-5.0453 1.7019 2.5757</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-5.9420 11.9433 -6.0013 -5.0453 1.7019 2.5757</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">121.2508 226.7526 -0.3302 48.0959 39.6963 38.3956 52.3665 49.4303 -2.2925 -8.6479</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4009.1756 -2670.7987 -869.4894 -291.6600 -50.6606 -418.8732 96.4535 -89.9365 189.1751 -1169.5600 -779.1768 -699.7300 60.8613 -56.8963 -66.6021</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">-2084.6457801</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.291E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.684E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-4.4177519,8.8795849,-4.461833,-3.7510227,1.2653288,1.9149991</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C11H10Cl3N1O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.7688139 1.1889992 -0.635145</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-2.41714596"
                        y3="-1.86570894"
                        z3="-1.74493535">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000027196 -0.000027744 0.000015293</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000000303 -0.000003931 0.000011922</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000003653 0.000009223 0.000003457</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000020080 0.000009437 0.000010897</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000001847 -0.000009253 -0.000005127</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000018082 -0.000010181 -0.000030397</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000034008 -0.000005407 -0.000002421</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000048541 0.000010034 0.000012831</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000028150 -0.000007011 0.000009734</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000006517 0.000002217 -0.000001512</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000009687 -0.000011108 -0.000001979</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000005302 -0.000010860 0.000000507</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000001320 0.000005901 -0.000000377</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000053706 0.000068700 0.000041565</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000004514 0.000003212 0.000004076</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000000873 -0.000010237 -0.000000742</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000006474 -0.000010623 0.000000130</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000036172 -0.000005063 -0.000049563</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000001764 0.000014358 -0.000007225</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000007463 0.000003742 -0.000002906</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000005489 -0.000005184 -0.000002485</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000004327 0.000012070 -0.000001970</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000000924 -0.000003483 0.000001912</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000002817 -0.000002704 -0.000003498</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000000100 -0.000006088 0.000001702</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000008298 -0.000006888 0.000001543</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000004397 -0.000007806 0.000003581</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000011599 0.000004679 -0.000008948</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-1.31131245"
                        y3="-3.39093224"
                        z3="0.62261031"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="-3.71272801"
                        y3="-1.5782993"
                        z3="0.98764393"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.49699639"
                        y3="3.98582722"
                        z3="-0.04683158"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-1.91110803"
                        y3="2.78967984"
                        z3="-1.45577958"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-0.63287408"
                        y3="-0.60629018"
                        z3="1.68430959"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-1.02130707"
                        y3="0.39822726"
                        z3="-0.38678631"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.22826006"
                        y3="1.5951104"
                        z3="-0.09510085"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.19615099"
                        y3="1.56115976"
                        z3="-0.76956078"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.03487657"
                        y3="0.38635437"
                        z3="-0.29740175"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.99342844"
                        y3="2.81215787"
                        z3="-0.60668019"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.83034208"
                        y3="0.49304285"
                        z3="0.87146937"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.01891833"
                        y3="-0.84320279"
                        z3="-1.00303244"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.15174744"
                        y3="-0.60537911"
                        z3="0.53737523"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.59021881"
                        y3="-0.60542133"
                        z3="1.32801882"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.77617524"
                        y3="-1.94579653"
                        z3="-0.54772432"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.56380693"
                        y3="-1.82963751"
                        z3="0.62002989"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.07871019"
                        y3="-1.7940687"
                        z3="0.11719363"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.09782794"
                        y3="1.66175006"
                        z3="0.99893472"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.68782749"
                        y3="2.52041585"
                        z3="-0.52580611"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.05436936"
                        y3="1.52390399"
                        z3="-1.86644095"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.53491229"
                        y3="0.36626254"
                        z3="-1.27373817"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.85302345"
                        y3="1.4387621"
                        z3="1.42763821"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.41550128"
                        y3="-0.93696958"
                        z3="-1.91440268"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.19936026"
                        y3="-0.50936917"
                        z3="2.23364434"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.75186918"
                        y3="-2.89073586"
                        z3="-1.1016912"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.15085732"
                        y3="-2.68363502"
                        z3="0.97568651"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.97934195"
                        y3="4.77249113"
                        z3="-0.42084428"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">300.48159999999984</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H10Cl3NO3/c12-11(13,14)10(18)15-8(9(16)17)6-7-4-2-1-3-5-7/h1-5,8,15-16H,6H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,15,16,12,13,9,10,8,11,14,18,1,2,3,7,4,5,6/E:(2,3)(4,5)(12,13,14)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,9.3,10.3,17.1,18.1/rA:28ClClClOO1O1NCCC3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;;;s7;s8;s9;s4s5s8;s10;s10;s6s7;s12;s13;s15s16;s1s2s3s14;s8;s9;s9;s7;s12;s13;s15;s16;s17;s4;/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-KIMIK2074</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000272751</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Mar-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">78</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C11H10Cl3NO3)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-2.41715"
                        y3="-1.86571"
                        z3="-1.74494"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-1.31131"
                        y3="-3.39093"
                        z3="0.62261"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="-3.71273"
                        y3="-1.5783"
                        z3="0.98764"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.4970"
                        y3="3.98583"
                        z3="-0.04683"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-1.91111"
                        y3="2.78968"
                        z3="-1.45578"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-0.63287"
                        y3="-0.60629"
                        z3="1.68431"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-1.02131"
                        y3="0.39823"
                        z3="-0.38679"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.22826"
                        y3="1.59511"
                        z3="-0.0951"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.19615"
                        y3="1.56116"
                        z3="-0.76956"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.03488"
                        y3="0.38635"
                        z3="-0.2974"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.99343"
                        y3="2.81216"
                        z3="-0.60668"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.83034"
                        y3="0.49304"
                        z3="0.87147"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.01892"
                        y3="-0.8432"
                        z3="-1.00303"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.15175"
                        y3="-0.60538"
                        z3="0.53738"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.59022"
                        y3="-0.60542"
                        z3="1.32802"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.77618"
                        y3="-1.9458"
                        z3="-0.54772"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.56381"
                        y3="-1.82964"
                        z3="0.62003"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.07871"
                        y3="-1.79407"
                        z3="0.11719"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.09783"
                        y3="1.66175"
                        z3="0.99894"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.68783"
                        y3="2.52042"
                        z3="-0.52581"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.05437"
                        y3="1.5239"
                        z3="-1.86644"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.53491"
                        y3="0.36626"
                        z3="-1.27374"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.85302"
                        y3="1.43876"
                        z3="1.42764"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.4155"
                        y3="-0.93697"
                        z3="-1.9144"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.19936"
                        y3="-0.50937"
                        z3="2.23364"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.75187"
                        y3="-2.89074"
                        z3="-1.10169"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.15086"
                        y3="-2.68364"
                        z3="0.97569"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.97934"
                        y3="4.77249"
                        z3="-0.42084"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
               </bondArray>
               <formula concise="C11H10Cl3NO3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">300.48159999999984</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/C11H10Cl3NO3/c12-11(13,14)10(18)15-8(9(16)17)6-7-4-2-1-3-5-7/h1-5,8,15-16H,6H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,15,16,12,13,9,10,8,11,14,18,1,2,3,7,4,5,6/E:(2,3)(4,5)(12,13,14)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,9.3,10.3,17.1,18.1/rA:28ClClClOO1O1NCCC3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;;;s7;s8;s9;s4s5s8;s10;s10;s6s7;s12;s13;s15s16;s1s2s3s14;s8;s9;s9;s7;s12;s13;s15;s16;s17;s4;/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-24315.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=000272751-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000272751</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">35 35 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">34.9688527 34.9688527 34.9688527 15.9949146 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 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="28">3 3 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">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">0.000206 0.000055 0.158622 0.031594</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">-9.991491e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1720.8177114564</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">224</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">508</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">224</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">79</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">79</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-2.417146"
                                 y3="-1.865709"
                                 z3="-1.744935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-1.311312"
                                 y3="-3.390932"
                                 z3="0.62261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="-3.712728"
                                 y3="-1.578299"
                                 z3="0.987644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.496996"
                                 y3="3.985827"
                                 z3="-0.046832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.911108"
                                 y3="2.78968"
                                 z3="-1.45578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.632874"
                                 y3="-0.60629"
                                 z3="1.68431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-1.021307"
                                 y3="0.398227"
                                 z3="-0.386786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.22826"
                                 y3="1.59511"
                                 z3="-0.095101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.196151"
                                 y3="1.56116"
                                 z3="-0.769561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.034877"
                                 y3="0.386354"
                                 z3="-0.297402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.993428"
                                 y3="2.812158"
                                 z3="-0.60668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.830342"
                                 y3="0.493043"
                                 z3="0.871469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.018918"
                                 y3="-0.843203"
                                 z3="-1.003032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.151747"
                                 y3="-0.605379"
                                 z3="0.537375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.590219"
                                 y3="-0.605421"
                                 z3="1.328019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.776175"
                                 y3="-1.945797"
                                 z3="-0.547724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.563807"
                                 y3="-1.829638"
                                 z3="0.62003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.07871"
                                 y3="-1.794069"
                                 z3="0.117194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.097828"
                                 y3="1.66175"
                                 z3="0.998935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.687827"
                                 y3="2.520416"
                                 z3="-0.525806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.054369"
                                 y3="1.523904"
                                 z3="-1.866441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.534912"
                                 y3="0.366263"
                                 z3="-1.273738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.853023"
                                 y3="1.438762"
                                 z3="1.427638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.415501"
                                 y3="-0.93697"
                                 z3="-1.914403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.19936"
                                 y3="-0.509369"
                                 z3="2.233644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.751869"
                                 y3="-2.890736"
                                 z3="-1.101691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.150857"
                                 y3="-2.683635"
                                 z3="0.975687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.979342"
                                 y3="4.772491"
                                 z3="-0.420844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                        </bondArray>
                        <formula concise="C11H10Cl3NO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">300.48159999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H10Cl3NO3/c12-11(13,14)10(18)15-8(9(16)17)6-7-4-2-1-3-5-7/h1-5,8,15-16H,6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,15,16,12,13,9,10,8,11,14,18,1,2,3,7,4,5,6/E:(2,3)(4,5)(12,13,14)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,9.3,10.3,17.1,18.1/rA:28ClClClOO1O1NCCC3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;;;s7;s8;s9;s4s5s8;s10;s10;s6s7;s12;s13;s15s16;s1s2s3s14;s8;s9;s9;s7;s12;s13;s15;s16;s17;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 3.025631 0.000000 3.037783 3.030790 0.000000 6.388349 7.451700 6.509268 0.000000 4.691730 6.548238 5.319342 2.327147 0.000000 4.065647 3.056422 3.303883 4.909466 4.798610 0.000000 2.986359 3.932011 3.611019 3.641613 2.766503 2.334389 0.000000 4.414798 5.152546 4.835740 2.406258 2.471927 2.859402 1.465105 0.000000 5.074515 5.722650 6.086137 3.044354 3.411043 3.750287 2.532992 1.576387 0.000000 5.194964 5.129453 6.208556 4.407876 4.763257 3.468345 3.057514 2.573676 1.518738 0.000000 5.020462 6.331708 5.404866 1.391896 1.250445 4.130910 2.424086 1.525910 2.527011 3.892404 0.000000 6.320238 5.683352 6.864089 4.910600 5.759512 3.723320 4.053072 3.391733 2.550379 1.417888 4.710036 0.000000 4.612440 4.497118 6.111867 5.528442 5.371026 3.782848 3.341239 3.437953 2.551944 1.417737 4.753208 2.440843 0.000000 2.898035 2.791421 2.776318 4.674309 4.009454 1.258845 1.370516 2.468807 3.451753 3.440198 3.607421 4.144295 3.533062 0.000000 6.864387 5.681697 7.375322 6.298817 7.038526 4.238096 5.021358 4.631241 3.850387 2.458597 6.035953 1.411550 2.821228 4.807428 0.000000 5.330132 4.490618 6.678194 6.793284 6.724577 4.289274 4.465559 4.665782 3.852848 2.459901 6.070545 2.822230 1.412960 4.289840 2.444931 0.000000 6.431653 5.119026 7.290149 7.124216 7.458001 4.499045 5.196184 5.159465 4.362828 2.844280 6.619628 2.448681 2.448278 4.872586 1.414445 1.413332 0.000000 1.893989 1.842367 1.863935 5.994658 4.849030 2.440720 2.485610 3.867269 4.771647 4.674156 4.787396 5.467962 4.353115 1.564863 5.917410 4.902555 5.664990 0.000000 5.034980 5.209967 4.854436 2.579593 3.253588 2.428995 2.090341 1.103797 2.193645 2.802776 2.168764 3.155361 3.842301 2.542372 4.341665 4.864817 5.073552 4.079711 0.000000 6.129859 6.727387 6.946653 2.674004 3.726887 4.477338 3.444186 2.170965 1.105140 2.174128 2.698292 2.714399 3.413400 4.354782 4.102026 4.596960 4.873932 5.763248 2.500141 0.000000 4.853417 5.995618 6.363543 3.432022 3.250367 4.471280 2.786568 2.188116 1.106633 2.171934 2.727649 3.422412 2.697967 3.896040 4.600993 4.091755 4.870940 4.975936 3.091430 1.786507 0.000000 2.445826 4.214576 3.692973 3.960279 2.459189 3.241848 1.025425 2.146297 3.023355 3.700950 2.592407 4.865535 3.763748 2.090702 5.829260 4.945522 5.865601 2.626298 2.984718 3.947889 2.897552 0.000000 6.982795 6.427729 7.239153 4.459174 5.730273 4.049641 4.402872 3.440564 2.754612 2.180066 4.562878 1.097371 3.436750 4.583586 2.175331 3.919592 3.440913 6.040733 2.990156 2.518651 3.754113 5.263237 0.000000 3.947209 4.460255 5.927218 5.601732 5.016431 4.154025 3.170867 3.524662 2.756707 2.179336 4.644248 3.436247 1.097042 3.565379 3.918242 2.176460 3.440265 4.131769 4.187010 3.735757 2.487693 3.288435 4.345090 0.000000 7.838807 6.423888 8.080610 6.889348 7.863421 4.864324 5.911493 5.427311 4.724997 3.448695 6.787122 2.175905 3.916867 5.614347 1.095644 3.438719 2.179630 6.748628 4.970321 4.806450 5.553005 6.778668 2.501496 5.013881 0.000000 5.308781 4.442167 6.919453 7.678214 7.357707 4.943377 5.056206 5.478796 4.727573 3.449678 6.840708 3.917841 2.177003 4.811197 3.439329 1.095619 2.179334 5.101260 5.767021 5.544763 4.791179 5.386477 5.015206 2.502715 4.346332 0.000000 7.156078 5.519078 7.940899 8.193278 8.521539 5.263230 6.172964 6.215377 5.458430 3.939919 7.692288 3.441788 3.442046 5.712169 2.181153 2.180582 1.095642 6.351051 6.077354 5.950054 5.947211 6.832991 4.345433 4.345760 2.512417 2.513077 0.000000 6.919985 8.236533 7.056045 0.995682 2.422977 5.786450 4.374598 3.281156 3.894486 5.323434 1.969172 5.873452 6.392537 5.465290 7.270581 7.697753 8.081567 6.679656 3.531225 3.492370 4.096224 4.522271 5.405336 6.368982 7.858963 8.550470 9.157677 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C11H10Cl3NO3</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="2.496686"
                                 y3="-0.032642"
                                 z3="1.728164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="2.206998"
                                 y3="-2.29653"
                                 z3="-0.258122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="3.479747"
                                 y3="0.313829"
                                 z3="-1.125198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.951769"
                                 y3="3.87271"
                                 z3="-0.674016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.128244"
                                 y3="3.734958"
                                 z3="0.765218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.295506"
                                 y3="-0.376428"
                                 z3="-1.672732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="0.191075"
                                 y3="1.052044"
                                 z3="0.170616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.072165"
                                 y3="1.677754"
                                 z3="-0.228437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.308738"
                                 y3="1.118853"
                                 z3="0.573755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.506406"
                                 y3="-0.373316"
                                 z3="0.371455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.958858"
                                 y3="3.180186"
                                 z3="0.012941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.271595"
                                 y3="-0.856978"
                                 z3="-0.719857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.910693"
                                 y3="-1.307893"
                                 z3="1.255577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.765662"
                                 y3="0.070303"
                                 z3="-0.593809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.435048"
                                 y3="-2.243778"
                                 z3="-0.926118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.069888"
                                 y3="-2.696863"
                                 z3="1.050935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.832564"
                                 y3="-3.168495"
                                 z3="-0.041491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.144801"
                                 y3="-0.463631"
                                 z3="-0.082256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.229892"
                                 y3="1.477216"
                                 z3="-1.302343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.194033"
                                 y3="1.684392"
                                 z3="0.230606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.154672"
                                 y3="1.350677"
                                 z3="1.64481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.66925"
                                 y3="1.420499"
                                 z3="0.999523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.739129"
                                 y3="-0.145347"
                                 z3="-1.412112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.323992"
                                 y3="-0.947684"
                                 z3="2.109703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.027818"
                                 y3="-2.603574"
                                 z3="-1.774413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.601304"
                                 y3="-3.407471"
                                 z3="1.740751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.956363"
                                 y3="-4.245088"
                                 z3="-0.202898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.888902"
                                 y3="4.846115"
                                 z3="-0.47423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                        </bondArray>
                        <formula concise="C11H10Cl3NO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">300.48159999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H10Cl3NO3/c12-11(13,14)10(18)15-8(9(16)17)6-7-4-2-1-3-5-7/h1-5,8,15-16H,6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,15,16,12,13,9,10,8,11,14,18,1,2,3,7,4,5,6/E:(2,3)(4,5)(12,13,14)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,9.3,10.3,17.1,18.1/rA:28ClClClOO1O1NCCC3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;;;s7;s8;s9;s4s5s8;s10;s10;s6s7;s12;s13;s15s16;s1s2s3s14;s8;s9;s9;s7;s12;s13;s15;s16;s17;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3367338 0.2638639 0.1782597</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= 9870 NPrTT= 48610 LenC2= 8558 LenP2D= 26745.</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= 224 RedAO= T EigKep= 1.11D-03 NBF= 224</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224</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= 216 217 217 217 217 MxSgAt= 28 MxSgA2= 28.</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">-2084.25182022879</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2081.95801421090</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.293806017889</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2083.54574638857</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.587732177669</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2084.53822357841</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.992477189842</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2084.54140110926</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003177530847</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2084.64124371197</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.099842602714</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2084.64517834416</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003934632184</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2084.64566008288</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000481738719</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2084.64573929827</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000079215392</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2084.64574810413</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008805860</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2084.64575443648</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006332352</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2084.64580938521</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000054948724</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2084.64580405982</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000005325383</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2084.64581026340</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006203578</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2084.64581020572</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000057678</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2084.64581040949</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000203766</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2084.64581042077</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011280</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2084.64581042105</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000276</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2084.64581042106</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2084.64581042106</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000004</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">-2084.64581042</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.077464938039e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.366785975189e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.483857515273e+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=323399986.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      172186 IEndB=      172186 NGot=   402653184 MDV=    84948399</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    84948399 LenY=    84897782</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=  25200 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=    28.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     29 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=1111111111111111111111111111</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= 402652676 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=323236370.</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= 25200 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 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 0 Test12= 1.32D-14 1.15D-09 XBig12= 3.28D+02 7.08D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 84 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 1 Test12= 1.32D-14 1.15D-09 XBig12= 9.94D+01 2.54D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 2 Test12= 1.32D-14 1.15D-09 XBig12= 7.75D-01 1.23D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 3 Test12= 1.32D-14 1.15D-09 XBig12= 1.34D-03 3.29D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 4 Test12= 1.32D-14 1.15D-09 XBig12= 5.23D-07 5.97D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">17 vectors produced by pass 5 Test12= 1.32D-14 1.15D-09 XBig12= 5.03D-11 1.15D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.32D-14 1.15D-09 XBig12= 1.00D-14 1.77D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 428 with 87 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 157.63 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">145.745 5.247 190.516 19.929 5.478 136.630</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">238.276 15.719 349.102 70.528 30.694 311.580</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">PT1920.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-14T07:03:15.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="79">-100.73476 -100.73069 -100.73041 -18.84114 -18.79812 -18.76897 -14.06133 -10.08976 -10.06762 -10.04537 -9.98690 -9.93100 -9.92386 -9.91071 -9.91044 -9.91034 -9.91010 -9.90962 -9.21345 -9.20923 -9.20899 -7.03963 -7.03605 -7.03600 -7.02559 -7.02505 -7.02086 -7.02069 -7.02065 -7.02014 -1.04859 -0.98839 -0.96929 -0.88721 -0.85965 -0.78560 -0.77228 -0.77127 -0.74544 -0.69430 -0.67876 -0.64178 -0.62499 -0.58024 -0.56572 -0.55124 -0.53456 -0.49951 -0.46982 -0.46462 -0.46259 -0.44786 -0.43594 -0.43425 -0.42589 -0.41054 -0.40938 -0.39141 -0.38026 -0.37803 -0.37463 -0.36417 -0.35774 -0.34405 -0.32404 -0.31435 -0.31245 -0.30827 -0.30685 -0.30569 -0.30246 -0.28613 -0.28330 -0.27372 -0.26616 -0.25187 -0.24015 -0.22977 -0.22409</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="145">-0.10154 -0.09239 -0.08250 -0.05899 -0.04203 -0.04165 0.00434 0.01318 0.06010 0.08244 0.08509 0.08840 0.10148 0.10626 0.12048 0.12830 0.13371 0.13649 0.14525 0.15152 0.15806 0.16354 0.18020 0.19588 0.20799 0.21781 0.23033 0.24517 0.25119 0.26407 0.26557 0.27838 0.28367 0.28812 0.30919 0.31064 0.32199 0.32674 0.32882 0.33765 0.34492 0.35446 0.36031 0.36892 0.37598 0.38743 0.39070 0.39443 0.40820 0.41783 0.42420 0.43710 0.45011 0.45208 0.47172 0.48817 0.49315 0.50332 0.51689 0.53349 0.54423 0.56366 0.57083 0.57544 0.58611 0.58816 0.59853 0.61245 0.63165 0.64469 0.65653 0.66304 0.66676 0.67644 0.68874 0.70672 0.71327 0.71846 0.73651 0.73996 0.74585 0.74765 0.76005 0.78084 0.80837 0.81298 0.83428 0.84905 0.87967 0.89053 0.90330 0.91326 0.92367 0.93250 0.96388 0.96750 0.98338 1.00142 1.02792 1.04558 1.06288 1.08361 1.11598 1.14286 1.16940 1.21219 1.22917 1.24287 1.30829 1.38487 1.48271 1.49214 1.58283 1.67034 1.68405 5.84063 5.84638 5.86174 5.86957 5.88129 5.89100 5.89308 5.89560 5.90353 8.58187 8.68831 8.71797 22.29760 22.36366 22.40909 22.48887 22.53400 22.55143 22.58257 22.62964 22.66283 22.67315 22.77368 31.47070 41.43365 41.49862 41.53038 217.45966 217.56831 217.59883</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="28">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="28">Cl Cl Cl O O O N C C C C C C C C C C C H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="28">0.057320 0.145220 0.118347 -0.402723 -0.223799 -0.195694 -0.382907 -0.140783 -0.599214 0.522634 0.158571 -0.387000 -0.396373 0.476266 -0.219309 -0.229692 -0.232243 -0.733758 0.310189 0.249386 0.220875 0.346069 0.229979 0.234443 0.225641 0.227748 0.229177 0.391631</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="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">Cl Cl Cl O O O N C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">0.057320 0.145220 0.118347 -0.011092 -0.223799 -0.195694 -0.036838 0.169406 -0.128953 0.522634 0.158571 -0.157021 -0.161930 0.476266 0.006331 -0.001944 -0.003067 -0.733758</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.22855855e+00 7.98239775e-01 5.11206714e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.45745419e+02 5.24659332e+00 1.90516144e+02 1.99294437e+01 5.47791778e+00 1.36630165e+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">-3.6753 -0.0010 -0.0005 0.0013 3.4445 7.5169 9.8189 23.1021 36.8910</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="78">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="78">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="78">7.9602 23.0426 36.8818 42.8453 49.1851 61.7343 87.8031 99.4832 133.0343 166.9214 191.7587 223.4736 249.7780 251.7165 266.1012 298.6528 330.3338 338.7454 373.0345 402.8094 404.0952 480.5849 495.0291 561.4165 584.1933 609.4193 617.5169 620.2620 641.4762 688.2040 696.5565 703.9035 726.2032 761.4805 763.3147 812.6197 851.5189 875.8401 896.7784 930.7280 969.5040 975.7678 990.5849 993.3927 997.1216 1027.3187 1048.0308 1082.1393 1112.7226 1174.1147 1189.3220 1192.0283 1218.5005 1227.1939 1236.2878 1302.1971 1313.5015 1332.3972 1347.3239 1386.0782 1443.4347 1469.8294 1485.1858 1496.5619 1596.2038 1615.4876 1635.5403 1657.8406 2999.6841 3053.4574 3069.4421 3117.1917 3119.0412 3134.8571 3148.0978 3165.5987 3498.8772 3515.0428</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="78">18.7517 6.9531 6.9991 6.8281 7.5047 5.2480 6.1444 8.2031 7.3090 14.5316 15.6265 7.9663 13.7291 10.9022 9.2459 8.0045 3.5026 5.6630 23.3305 2.9654 2.9940 3.6374 4.1496 4.6440 1.6305 2.1427 6.2012 6.6225 1.5278 4.3332 6.4989 1.7800 8.3956 2.6709 4.3812 4.6623 1.2532 2.1832 2.9821 1.9970 4.3313 1.3937 5.9175 2.5384 1.4173 2.1943 3.1597 1.7843 2.1354 1.0560 1.1221 1.4770 2.5129 1.4897 1.7383 1.5040 1.2768 1.2853 1.9630 7.5499 2.1742 1.1419 2.3209 1.6996 6.0666 6.1939 11.5765 8.8181 1.0603 1.0876 1.0994 1.0880 1.0871 1.0905 1.0957 1.1015 1.0777 1.0643</array>
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               <property>
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                        inline="InChI=1S/C11H10Cl3NO3/c12-11(13,14)10(18)15-8(9(16)17)6-7-4-2-1-3-5-7/h1-5,8,15-16H,6H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,15,16,12,13,9,10,8,11,14,18,1,2,3,7,4,5,6/E:(2,3)(4,5)(12,13,14)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,9.3,10.3,17.1,18.1/rA:28ClClClOO1O1NCCC3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;;;s7;s8;s9;s4s5s8;s10;s10;s6s7;s12;s13;s15s16;s1s2s3s14;s8;s9;s9;s7;s12;s13;s15;s16;s17;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
