<?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-KIMIK2067</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000281778</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">25-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-1.02035"
                        y3="2.81463"
                        z3="0.77796"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-0.4912"
                        y3="-2.49827"
                        z3="0.10368"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.19458"
                        y3="0.60588"
                        z3="1.57768"/>
                  <atom elementType="N"
                        id="a4"
                        x3="4.03614"
                        y3="-0.19107"
                        z3="-0.36578"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.27712"
                        y3="-0.91439"
                        z3="-2.47362"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.87096"
                        y3="0.15586"
                        z3="0.39495"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.70654"
                        y3="1.28658"
                        z3="0.39393"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.46078"
                        y3="-1.08037"
                        z3="0.08459"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.54874"
                        y3="0.29081"
                        z3="0.74323"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.06449"
                        y3="1.20398"
                        z3="0.08364"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.81913"
                        y3="-1.19254"
                        z3="-0.22311"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.61647"
                        y3="-0.04404"
                        z3="-0.22588"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.57929"
                        y3="-0.03165"
                        z3="-0.06383"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.97902"
                        y3="0.15958"
                        z3="0.46179"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.40604"
                        y3="-0.52675"
                        z3="-1.39143"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.74892"
                        y3="0.70472"
                        z3="1.75043"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.68537"
                        y3="2.10149"
                        z3="0.08308"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.2491"
                        y3="-2.16718"
                        z3="-0.46212"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.67762"
                        y3="-0.12125"
                        z3="-0.47082"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.9320"
                        y3="-0.56798"
                        z3="-1.29133"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.98225"
                        y3="-0.07273"
                        z3="-0.03085"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
               </bondArray>
               <formula concise="C10H6Cl2N2O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">235.0257999999999</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/C10H6Cl2N2O/c11-8-2-1-3-9(12)7(8)4-6(5-13)10(14)15/h1-4H,14H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,11,9,15,13,6,7,8,14,1,2,5,4,3/E:(2,3)(8,9)(11,12)/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.3,8.3,9.3,10.3,13.1,15.1/rA:21ClClO1NN1C3C3C3C3C3C3C3C3C3C2HHHHHH/rB:;;;;;s1s6;s2s6;s6;s7;s8;s10s11;s9;s3s4s13;s5s13;s9;s10;s11;s12;s4;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-26062.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=000281778.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">000281778</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">35 35 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="21">34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">3 3 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="21">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="21">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="21">1 2 3 4 4 4 5 6 6 6 7 8 9 9 10 10 11 11 12 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="21">7 8 14 14 20 21 15 7 8 9 10 11 13 16 12 17 12 18 19 14 15</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="21">1.7185 1.7178 1.221 1.3876 1.0048 1.0106 1.1567 1.406 1.4044 1.468 1.3954 1.3973 1.3481 1.1072 1.3993 1.0913 1.3981 1.0917 1.0918 1.5074 1.4275</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="21">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="30">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">14 14 20 7 7 8 1 1 6 2 2 6 6 6 13 7 7 12 8 8 12 10 10 11 9 9 14 3 3 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">4 4 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="30">20 21 21 8 9 9 6 10 10 6 11 11 13 16 16 12 17 17 12 18 18 11 19 19 14 15 15 4 13 13</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="30">124.4185 119.077 116.5032 117.2678 120.0659 122.6491 118.5309 119.4002 122.0675 119.1468 119.005 121.843 125.1183 115.1533 119.7238 119.0692 120.3363 120.5945 119.2675 120.1814 120.5507 120.4805 119.7418 119.7777 118.0841 123.1594 118.7515 120.195 121.9375 117.8675</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="2">A31 A32</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="2">5 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="2">15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="2">13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="2">2 2</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="2">-1 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">180.9343</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="2">estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">180.0339</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="40">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">20 20 21 21 8 8 9 9 7 7 9 9 7 7 8 8 1 1 6 6 2 2 6 6 6 6 16 16 7 7 17 17 8 8 18 18 9 9 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="40">14 14 14 14 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 12 12 12 12 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="40">3 13 3 13 1 10 1 10 2 11 2 11 13 16 13 16 12 17 12 17 12 18 12 18 14 15 14 15 11 19 11 19 10 19 10 19 3 4 3 4</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="40">179.6454 -0.2753 0.0824 -179.8383 179.6586 -0.768 1.1262 -179.3003 -178.7415 0.4294 -0.2501 178.9209 -120.3838 58.828 61.1656 -119.6226 -179.8968 0.0994 0.5334 -179.4704 179.3045 -0.9355 0.1324 179.8924 -179.4348 1.3878 1.3867 -177.7907 0.062 -179.9672 -179.9342 0.0366 -0.3861 179.6431 179.8549 -0.1159 -0.7898 179.1294 178.4248 -1.656</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">103</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">126</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">21</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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= 6105 NPrTT= 30712 LenC2= 5459 LenP2D= 17980.</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= 178 RedAO= T EigKep= 5.88D-04 NBF= 178</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178</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 10 out of a maximum of 103</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="57">0.00472 0.00682 0.01752 0.01828 0.01856 0.01897 0.01973 0.02048 0.02078 0.02098 0.02107 0.02116 0.02119 0.02127 0.02466 0.03118 0.04492 0.07417 0.09188 0.13188 0.15157 0.15999 0.16002 0.16003 0.16062 0.16138 0.21550 0.22276 0.23563 0.24383 0.24708 0.24983 0.25015 0.25470 0.25873 0.27508 0.30012 0.32837 0.33324 0.33840 0.34589 0.34620 0.34661 0.35891 0.41188 0.41836 0.43081 0.45485 0.45867 0.45952 0.46734 0.46925 0.47932 0.50246 0.56040 0.88606 1.17195</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.84532765D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00115108 0.00000162 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000090 0.00000038 0.00000038</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="93">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="93">3.44324 3.43714 2.39162 2.60511 1.92796 1.92617 2.26428 2.69492 2.69451 2.78596 2.65351 2.66075 2.59079 2.07958 2.66947 2.06528 2.66670 2.06548 2.06774 2.88430 2.71127 2.13736 2.06158 2.08423 2.01238 2.08473 2.18472 2.06920 2.05661 2.15699 2.10342 2.03662 2.14135 2.23982 2.04733 1.99534 2.07149 2.09691 2.11478 2.08448 2.08896 2.10967 2.09908 2.09238 2.09169 2.04528 2.17098 2.06568 2.14961 2.11601 2.01756 3.21185 3.10756 -3.13540 0.00519 0.00096 3.14154 3.13555 -0.03652 0.04709 -3.12498 -3.04358 0.03164 0.04140 3.11662 -2.26846 0.83042 0.93191 -2.25239 3.12791 -0.00950 0.01659 -3.12082 3.07017 -0.05914 -0.00743 -3.13673 -3.12573 0.07051 0.05752 -3.02943 0.01032 -3.14102 -3.13550 -0.00366 -0.01469 3.13665 3.11446 -0.01738 0.02807 -3.11253 3.11842 -0.02218</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="93">-0.00003 -0.00004 0.00007 -0.00009 -0.00003 -0.00004 0.00004 -0.00005 -0.00004 -0.00003 -0.00003 -0.00002 -0.00002 0.00003 -0.00003 -0.00001 -0.00003 -0.00001 0.00000 0.00001 -0.00003 -0.00004 0.00002 0.00002 -0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00005 0.00000 -0.00005 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00004 -0.00002 -0.00001 -0.00003 0.00005 0.00000 -0.00001 -0.00010 0.00006 -0.00008 0.00008 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 -0.00007 0.00008 -0.00007</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="93">0.00010 0.00015 0.00002 0.00019 0.00012 0.00014 0.00002 0.00015 0.00010 0.00030 0.00018 0.00018 -0.00001 -0.00013 0.00010 0.00003 0.00016 0.00002 0.00003 0.00018 0.00016 0.00023 -0.00009 -0.00015 0.00010 0.00008 -0.00019 -0.00003 0.00009 -0.00006 -0.00007 0.00017 -0.00012 -0.00030 0.00014 0.00015 0.00004 0.00001 -0.00004 0.00010 -0.00003 -0.00007 -0.00006 0.00001 0.00004 0.00015 -0.00027 0.00014 -0.00007 0.00022 -0.00015 -0.00019 0.00041 -0.00126 0.00089 -0.00114 0.00101 -0.00021 -0.00006 0.00008 0.00024 0.00004 -0.00010 -0.00026 -0.00040 0.00016 -0.00017 0.00048 0.00015 0.00026 0.00012 0.00011 -0.00003 0.00005 0.00000 0.00019 0.00014 0.00013 -0.00043 0.00045 -0.00011 -0.00002 -0.00012 0.00012 0.00002 -0.00013 -0.00002 -0.00008 0.00003 0.00170 -0.00040 0.00222 0.00012</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="93">-0.00040 -0.00052 0.00003 -0.00030 -0.00016 -0.00018 0.00010 -0.00006 -0.00013 -0.00047 -0.00020 -0.00018 0.00007 0.00023 -0.00016 -0.00002 -0.00025 -0.00001 -0.00005 -0.00008 -0.00026 -0.00041 0.00011 0.00030 0.00000 -0.00027 0.00028 0.00026 -0.00019 -0.00008 0.00014 -0.00017 0.00003 0.00095 -0.00036 -0.00058 0.00003 -0.00006 0.00003 -0.00005 -0.00003 0.00008 0.00006 -0.00001 -0.00005 -0.00035 0.00055 -0.00027 0.00006 -0.00029 0.00023 0.00017 -0.00084 -0.00134 0.00126 -0.00108 0.00152 0.00029 0.00006 -0.00006 -0.00030 0.00016 0.00019 0.00052 0.00055 -0.00073 -0.00046 -0.00111 -0.00084 -0.00042 -0.00022 -0.00019 0.00001 -0.00026 -0.00014 -0.00029 -0.00018 -0.00039 0.00094 -0.00065 0.00067 0.00008 0.00018 -0.00012 -0.00003 0.00015 0.00005 0.00003 -0.00006 0.00087 -0.00167 -0.00034 -0.00289</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="93">-0.00030 -0.00036 0.00005 -0.00011 -0.00004 -0.00004 0.00013 0.00009 -0.00004 -0.00017 -0.00001 0.00000 0.00006 0.00009 -0.00006 0.00001 -0.00009 0.00001 -0.00001 0.00010 -0.00010 -0.00018 0.00003 0.00015 0.00010 -0.00019 0.00009 0.00023 -0.00009 -0.00014 0.00007 0.00001 -0.00008 0.00065 -0.00022 -0.00043 0.00007 -0.00006 -0.00001 0.00004 -0.00006 0.00001 0.00001 0.00000 -0.00001 -0.00019 0.00029 -0.00013 -0.00001 -0.00007 0.00008 -0.00002 -0.00043 -0.00260 0.00215 -0.00222 0.00253 0.00009 0.00000 0.00003 -0.00006 0.00021 0.00009 0.00026 0.00015 -0.00056 -0.00063 -0.00063 -0.00069 -0.00016 -0.00010 -0.00008 -0.00002 -0.00021 -0.00015 -0.00010 -0.00004 -0.00026 0.00050 -0.00020 0.00056 0.00006 0.00006 0.00000 0.00000 0.00002 0.00003 -0.00004 -0.00004 0.00258 -0.00207 0.00188 -0.00277</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="93">3.44294 3.43677 2.39167 2.60500 1.92792 1.92613 2.26441 2.69501 2.69448 2.78579 2.65350 2.66075 2.59085 2.07968 2.66941 2.06529 2.66661 2.06549 2.06773 2.88440 2.71117 2.13718 2.06161 2.08439 2.01248 2.08454 2.18481 2.06943 2.05651 2.15685 2.10349 2.03663 2.14127 2.24047 2.04711 1.99491 2.07156 2.09685 2.11477 2.08453 2.08891 2.10969 2.09909 2.09238 2.09168 2.04509 2.17127 2.06555 2.14960 2.11594 2.01764 3.21183 3.10713 -3.13800 0.00733 -0.00126 -3.13911 3.13564 -0.03652 0.04712 -3.12504 -3.04337 0.03173 0.04166 3.11677 -2.26902 0.82980 0.93128 -2.25308 3.12775 -0.00959 0.01651 -3.12083 3.06995 -0.05928 -0.00753 -3.13677 -3.12599 0.07101 0.05732 -3.02887 0.01039 -3.14097 -3.13550 -0.00367 -0.01467 3.13668 3.11442 -0.01742 0.03065 -3.11460 3.12030 -0.02495</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">0.000096 0.000033 0.003762 0.001151</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">-9.536946e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="21">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="21">1 2 3 4 4 4 5 6 6 6 7 8 9 9 10 10 11 11 12 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="21">7 8 14 14 20 21 15 7 8 9 10 11 13 16 12 17 12 18 19 14 15</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="21">1.8221 1.8189 1.2656 1.3786 1.0202 1.0193 1.1982 1.4261 1.4259 1.4743 1.4042 1.408 1.371 1.1005 1.4126 1.0929 1.4112 1.093 1.0942 1.5263 1.4347</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="21">-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="30">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">14 14 20 7 7 8 1 1 6 2 2 6 6 6 13 7 7 12 8 8 12 10 10 11 9 9 14 3 3 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">4 4 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="30">20 21 21 8 9 9 6 10 10 6 11 11 13 16 16 12 17 17 12 18 18 11 19 19 14 15 15 4 13 13</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="30">122.4616 118.12 119.4177 115.3007 119.4461 125.1752 118.5566 117.8349 123.5866 120.5172 116.6899 122.6905 128.3322 117.3035 114.3243 118.6874 120.1439 121.1683 119.432 119.6889 120.8753 120.2684 119.8844 119.8449 117.1859 124.3881 118.3546 123.1637 121.2384 115.5979</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="1">A31</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="1">5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="1">15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="1">13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="1">2</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="1">-1</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">184.0256</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="3">-DE/DX|=|0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="39">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="39">20 20 21 21 8 8 9 9 7 7 9 9 7 7 8 8 1 1 6 6 2 2 6 6 6 6 16 16 7 7 17 17 8 8 18 18 9 9 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="39">4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="39">14 14 14 14 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 12 12 12 12 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="39">3 13 3 13 1 10 1 10 2 11 2 11 13 16 13 16 12 17 12 17 12 18 12 18 14 15 14 15 11 19 11 19 10 19 10 19 3 4 3</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="39">-179.645 0.2972 0.0551 -180.0027 179.6538 -2.0923 2.6983 -179.0479 -174.3841 1.8128 2.3722 178.5692 -129.9729 47.5797 53.3947 -129.0526 179.2159 -0.5441 0.9503 -178.8097 175.9075 -3.3882 -0.4257 -179.7215 -179.0911 4.0399 3.2954 -173.5736 0.5915 -179.9674 -179.651 -0.21 -0.8419 179.7168 178.4453 -0.996 1.6084 -178.335 178.6725</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="39">-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =    0.0001</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="-1.020354"
                                 y3="2.814633"
                                 z3="0.777964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-0.491203"
                                 y3="-2.498267"
                                 z3="0.103681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.194583"
                                 y3="0.605877"
                                 z3="1.577684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="4.036141"
                                 y3="-0.191074"
                                 z3="-0.365779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.277124"
                                 y3="-0.914386"
                                 z3="-2.473621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.870955"
                                 y3="0.155857"
                                 z3="0.394949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.706543"
                                 y3="1.286581"
                                 z3="0.393928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.460776"
                                 y3="-1.080371"
                                 z3="0.084586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.548742"
                                 y3="0.29081"
                                 z3="0.743231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.064494"
                                 y3="1.203975"
                                 z3="0.083641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.819131"
                                 y3="-1.192543"
                                 z3="-0.223106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.616467"
                                 y3="-0.04404"
                                 z3="-0.225879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.579286"
                                 y3="-0.031652"
                                 z3="-0.063828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.979023"
                                 y3="0.159578"
                                 z3="0.461791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.40604"
                                 y3="-0.52675"
                                 z3="-1.391431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.748919"
                                 y3="0.704717"
                                 z3="1.750428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.68537"
                                 y3="2.101491"
                                 z3="0.083078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.249096"
                                 y3="-2.167176"
                                 z3="-0.462118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.677622"
                                 y3="-0.121245"
                                 z3="-0.470821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.9320"
                                 y3="-0.567983"
                                 z3="-1.291327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.982253"
                                 y3="-0.072734"
                                 z3="-0.030851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                        </bondArray>
                        <formula concise="C10H6Cl2N2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">235.0257999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H6Cl2N2O/c11-8-2-1-3-9(12)7(8)4-6(5-13)10(14)15/h1-4H,14H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,11,9,15,13,6,7,8,14,1,2,5,4,3/E:(2,3)(8,9)(11,12)/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.3,8.3,9.3,10.3,13.1,15.1/rA:21ClClO1NN1C3C3C3C3C3C3C3C3C3C2HHHHHH/rB:;;;;;s1s6;s2s6;s6;s7;s8;s10s11;s9;s3s4s13;s5s13;s9;s10;s11;s12;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6503612 0.3887292 0.2831842</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="56">-10.02807 -9.98631 -9.98622 -9.97086 -9.96212 -9.95831 -9.95610 -9.93805 -9.93560 -9.93498 -9.21013 -9.20561 -7.03541 -7.03101 -7.02213 -7.02128 -7.01749 -7.01667 -0.99033 -0.87519 -0.86707 -0.84391 -0.83940 -0.78064 -0.77996 -0.71452 -0.68535 -0.63363 -0.57535 -0.57194 -0.56436 -0.52630 -0.50204 -0.47167 -0.46911 -0.44435 -0.43314 -0.41612 -0.40453 -0.40276 -0.38594 -0.36960 -0.35878 -0.35695 -0.35027 -0.34336 -0.32817 -0.31650 -0.30124 -0.29448 -0.28902 -0.27142 -0.24706 -0.24357 -0.23541 -0.22833</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="117">-0.11820 -0.06547 -0.05955 -0.02332 -0.02098 -0.01147 0.03232 0.05322 0.06962 0.08659 0.09210 0.10888 0.11768 0.12247 0.13036 0.15319 0.16400 0.18369 0.19551 0.19987 0.22151 0.22985 0.23663 0.24233 0.24888 0.26899 0.28357 0.29209 0.29864 0.31002 0.32071 0.33858 0.34077 0.34619 0.35632 0.36084 0.36281 0.37625 0.38144 0.39418 0.39717 0.40290 0.41340 0.41633 0.43538 0.44107 0.44944 0.46555 0.48392 0.50107 0.51485 0.52017 0.52552 0.53011 0.53403 0.56164 0.58712 0.59645 0.60534 0.62843 0.65411 0.66870 0.67530 0.69613 0.72488 0.73583 0.74596 0.75153 0.77179 0.79053 0.80959 0.82467 0.84752 0.89207 0.89863 0.90427 0.92225 0.94296 0.98053 0.99407 1.01649 1.05140 1.06181 1.07495 1.09322 1.10600 1.16700 1.17636 1.24628 1.30295 1.35301 1.38464 1.42130 1.67518 5.86151 5.88146 5.88169 5.89430 5.91470 5.93844 8.85836 8.91084 22.22576 22.41536 22.51433 22.53868 22.54748 22.62667 22.63366 22.65471 22.72021 22.77186 31.44465 31.49441 41.54270 217.77801 217.83951</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
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                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="178">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
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                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </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="178">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="178">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="178">0.74382 1.22403 0.97465 1.00925 1.09201 0.92371 1.80060 1.78710 1.80111 0.22682 0.22796 0.22734 0.90343 0.73156 0.90372 0.86820 0.59774 0.92219 0.74382 1.22403 0.97463 1.00927 1.09037 0.92901 1.79743 1.78921 1.80228 0.22704 0.22783 0.22717 0.86349 0.75813 0.91920 0.80203 0.64119 0.94205 1.13243 0.85926 0.97111 0.83660 1.30199 1.04360 1.06670 0.44024 0.34718 0.22715 1.15911 0.83129 0.82625 0.72812 0.97739 1.15364 1.01993 0.21697 0.49017 0.24047 1.16036 0.82963 0.94750 0.75175 0.81940 0.85786 1.06221 0.19542 0.20283 0.15145 1.17425 0.81384 0.75110 0.33838 0.90899 0.90371 0.82904 -0.11838 -0.32517 0.15609 1.17435 0.81380 0.74701 0.68748 0.93797 0.82407 0.84041 0.09209 -0.01939 0.24596 1.17436 0.81379 0.74792 0.68030 0.91467 0.84371 0.84225 0.08036 -0.01617 0.24719 1.17441 0.81386 0.75504 0.59658 0.91434 0.74518 0.93414 0.00414 0.19303 0.19018 1.17434 0.81407 0.75247 0.50487 0.90147 0.94399 0.78819 0.03347 0.11857 0.20785 1.17434 0.81406 0.75277 0.50433 0.89589 0.94896 0.78730 0.00417 0.14392 0.21104 1.17440 0.81413 0.75818 0.52488 0.94271 0.91058 0.76270 0.14476 -0.05618 0.22126 1.17430 0.81398 0.75942 0.36886 0.92967 0.84435 0.86541 -0.08153 0.17456 -0.09976 1.17449 0.81400 0.79372 0.20560 0.89216 0.76786 0.85112 0.13319 0.14203 0.07165 1.17452 0.81353 0.77874 0.33723 0.80465 0.82527 0.94455 0.24883 0.19590 0.16053 0.49835 0.19839 0.51199 0.22596 0.51162 0.22479 0.51513 0.24042 0.49607 0.16047 0.49132 0.16691</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.6660 -0.2336 -0.3112</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.7108</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-73.9795 -100.9047 -111.6733</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.4260 -6.1585 -3.2228</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">21.5396 -5.3856 -16.1541 -3.4260 -6.1585 -3.2228</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">55.9052 -7.1677 5.1406 -1.9058 -19.1396 -52.9460 -3.6064 3.9019 -4.8629 -8.1383</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2221.3824 -1405.8565 -655.8156 6.1422 -73.6979 85.7845 -161.4716 23.8120 -196.6501 -709.3707 -657.7718 -348.2301 -55.0912 17.2369 25.2819</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="-1.0330"
                                 y3="2.893161"
                                 z3="0.873066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-0.566655"
                                 y3="-2.634124"
                                 z3="-0.019968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.160651"
                                 y3="0.736354"
                                 z3="1.607303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="4.080471"
                                 y3="-0.176054"
                                 z3="-0.324646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.554943"
                                 y3="-1.125203"
                                 z3="-2.518836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.879763"
                                 y3="0.149945"
                                 z3="0.335236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.749305"
                                 y3="1.275751"
                                 z3="0.436163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.514048"
                                 y3="-1.081586"
                                 z3="-0.002597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.552964"
                                 y3="0.310864"
                                 z3="0.64323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.129106"
                                 y3="1.216753"
                                 z3="0.182429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.894958"
                                 y3="-1.180471"
                                 z3="-0.259107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.700499"
                                 y3="-0.024929"
                                 z3="-0.174279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.63281"
                                 y3="-0.079568"
                                 z3="-0.105836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.018482"
                                 y3="0.197313"
                                 z3="0.471106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.543364"
                                 y3="-0.666652"
                                 z3="-1.411907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.813241"
                                 y3="0.841985"
                                 z3="1.571238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.740139"
                                 y3="2.119722"
                                 z3="0.258028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.330917"
                                 y3="-2.150974"
                                 z3="-0.509555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.77363"
                                 y3="-0.093163"
                                 z3="-0.376799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.953444"
                                 y3="-0.605169"
                                 z3="-1.241488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="5.02375"
                                 y3="-0.008658"
                                 z3="0.02342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                        </bondArray>
                        <formula concise="C10H6Cl2N2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">235.0257999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H6Cl2N2O/c11-8-2-1-3-9(12)7(8)4-6(5-13)10(14)15/h1-4H,14H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,11,9,15,13,6,7,8,14,1,2,5,4,3/E:(2,3)(8,9)(11,12)/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.3,8.3,9.3,10.3,13.1,15.1/rA:21ClClO1NN1C3C3C3C3C3C3C3C3C3C2HHHHHH/rB:;;;;;s1s6;s2s6;s6;s7;s8;s10s11;s9;s3s4s13;s5s13;s9;s10;s11;s12;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="231">0.000000 5.618351 0.000000 4.772592 5.282135 0.000000 6.082942 5.265996 2.326152 0.000000 5.860861 3.608651 4.802990 3.477592 0.000000 2.799638 2.824048 4.276327 5.014542 3.962261 0.000000 1.822083 4.110212 5.076434 6.055811 5.041294 1.426089 0.000000 4.098390 1.818855 5.267780 5.676473 3.968887 1.425874 2.409335 0.000000 3.039139 3.219680 2.812563 3.690146 3.614542 1.474267 2.504861 2.574597 0.000000 2.771458 4.629943 6.467001 7.360369 5.892529 2.494188 1.404177 2.815139 3.819766 0.000000 4.619867 2.755229 6.620280 7.047677 4.991096 2.486818 2.798026 1.408008 3.863478 2.448767 0.000000 4.089955 4.080771 7.129444 7.783890 5.858943 2.871714 2.423132 2.434454 4.344310 1.412623 1.411159 0.000000 4.111193 3.372058 2.436160 2.459315 2.630966 2.561297 3.683661 3.304152 1.370987 4.943621 4.662206 5.334029 0.000000 4.882999 4.594714 1.265591 1.378566 3.582003 3.900899 4.888358 4.733266 2.474126 6.238223 6.115576 6.753564 1.526307 0.000000 4.952879 3.203220 3.701307 2.803522 1.198205 3.096914 4.246170 3.392063 2.481938 5.284041 4.614288 5.426014 1.434743 2.543255 0.000000 2.846643 4.064405 2.350062 3.912233 4.598766 2.207461 2.836052 3.404902 1.100468 4.196587 4.603394 4.916526 2.081713 2.547347 3.421727 0.000000 2.881853 5.722529 7.166251 8.171416 6.802823 3.473865 2.169664 3.907912 4.674515 1.092900 3.445727 2.188147 5.817032 7.029937 6.202255 4.908198 0.000000 5.712736 2.848557 7.413381 7.672234 5.381547 3.466418 3.890800 2.168319 4.740685 3.444002 1.093005 2.183819 5.393728 6.840396 5.174560 5.519198 4.358381 0.000000 4.946979 4.927723 8.220558 8.854642 6.760493 3.965892 3.417803 3.426643 5.438410 2.175563 2.173822 1.094203 6.412182 7.843490 6.426877 5.990199 2.523484 2.516670 0.000000 6.447811 5.102946 3.247124 1.020233 2.766741 5.139663 6.234879 5.626304 3.994313 7.450466 6.942380 7.749739 2.636532 2.109765 2.416880 4.457191 8.298481 7.482456 8.784740 0.000000 6.769540 6.176373 2.556338 1.019287 4.443237 5.913869 6.906108 6.625304 4.524841 8.245967 8.009925 8.726504 3.394143 2.064932 3.821806 4.565930 9.021685 8.641414 9.805915 1.761071 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6054874 0.3771730 0.2651214</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= 174 174 174 174 174 MxSgAt= 21 MxSgA2= 21.</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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= 6105 NPrTT= 30712 LenC2= 5414 LenP2D= 17763.</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= 178 RedAO= T EigKep= 6.70D-04 NBF= 178</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178</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= 174 174 174 174 174 MxSgAt= 21 MxSgA2= 21.</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">-1488.27221367538</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1488.16976720972</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.102446465655</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1488.45059638957</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.280829179848</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1488.38768918936</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.062907200208</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1488.53326703317</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.145577843813</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1488.56439712176</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.031130088582</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1488.56554088280</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001143761047</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1488.56613637937</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000595496570</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1488.56620371539</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000067336014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1488.56620693000</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003214608</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1488.56628780255</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000080872556</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1488.56628726476</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000537791</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1488.56628795003</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000685267</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1488.56628817174</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000221717</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1488.56628821689</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000045144</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1488.56628822331</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006417</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1488.56628822369</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000389</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1488.56628822371</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">-1488.56628822370</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000006</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">-1488.56628822</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.484191155195e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.759560544531e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.662716128981e+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=129889706.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      115780 IEndB=      115780 NGot=   402653184 MDV=   275631059</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   275631059 LenY=   275598934</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=  15931 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">-6.55445713e-01 -9.19089292e-02 -1.22450588e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="21">17 17 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017772464 0.043267082 0.010143282</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021181420 -0.043511613 0.001687755</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005295387 0.024497182 0.061622453</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007451044 -0.000904543 -0.002491938</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007825853 -0.029823395 -0.084752276</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003819572 0.000755773 -0.000993864</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014909904 -0.026280630 -0.004675432</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017960368 0.021019912 -0.003021927</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014319173 0.008650392 0.017225525</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007301945 0.006735240 -0.000186387</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005611610 -0.007758250 -0.002423108</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009834860 -0.000599716 -0.002283472</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016764609 -0.003594388 -0.007795825</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009180634 -0.018585719 -0.045628121</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007046894 0.029092592 0.076522955</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006550397 -0.000937164 -0.006772532</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000232825 0.001712936 0.000051655</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000214139 -0.001409998 0.000072441</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001721929 -0.000147424 -0.000412220</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005915097 -0.005011416 -0.012876522</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005259093 0.002833147 0.006987558</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.084752276</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.021779314</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1488.58589974828</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1488.58593800087</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000038252592</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1488.58593805051</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000049640</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1488.58593816689</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000116377</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1488.58593829235</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000125465</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1488.58593831449</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000022133</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1488.58593831507</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000582</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1488.58593831522</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000147</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1488.58593831526</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000042</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1488.58593831528</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000020</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">-1488.58593832</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.483190142512e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.705604894523e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.636349293222e+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=129889706.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      115780 IEndB=      115780 NGot=   402653184 MDV=   275631059</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   275631059 LenY=   275598934</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=  15931 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="178">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="178">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="178">-100.727042 -100.723919 -18.753416 -14.042240 -14.036420 -10.031911 -9.999715 -9.998881 -9.975234 -9.970986 -9.969731 -9.961316 -9.948569 -9.946116 -9.945296 -9.205972 -9.202943 -7.031810 -7.028929 -7.018090 -7.017478 -7.014931 -7.014397 -0.967608 -0.861353 -0.851329 -0.846411 -0.812318 -0.775932 -0.770523 -0.716253 -0.690581 -0.635199 -0.577654 -0.573721 -0.565723 -0.526306 -0.506307 -0.470104 -0.467504 -0.436860 -0.428986 -0.412223 -0.406008 -0.397203 -0.381257 -0.368459 -0.359164 -0.355571 -0.343076 -0.333936 -0.323706 -0.317684 -0.300205 -0.292946 -0.286604 -0.275305 -0.249939 -0.243517 -0.242637 -0.227412 -0.126253 -0.074894 -0.064299 -0.054581 -0.037917 -0.033622 -0.011414 0.044631 0.055950 0.075643 0.085331 0.101419 0.114010 0.118165 0.123490 0.151385 0.164741 0.172814 0.192135 0.196039 0.213950 0.220595 0.226922 0.237579 0.250310 0.264083 0.272003 0.294005 0.300071 0.305000 0.315884 0.331294 0.333534 0.337759 0.346071 0.352977 0.353967 0.361830 0.372343 0.387656 0.389773 0.400195 0.402049 0.411303 0.425584 0.437686 0.447983 0.457398 0.469933 0.496737 0.509389 0.510554 0.517377 0.521771 0.523765 0.537470 0.574501 0.582552 0.599632 0.620723 0.648408 0.649674 0.671960 0.683082 0.711864 0.732889 0.746818 0.758980 0.765964 0.785580 0.804000 0.810276 0.838575 0.856359 0.891787 0.899332 0.915612 0.934110 0.967164 1.004991 1.017744 1.032500 1.041076 1.073090 1.075369 1.098471 1.150189 1.166594 1.232888 1.309467 1.340409 1.378474 1.408341 1.676209 5.860898 5.876422 5.883983 5.895842 5.911336 5.935006 8.806504 8.846777 22.214915 22.411146 22.501580 22.527822 22.531123 22.610123 22.618200 22.640865 22.703979 22.743407 31.435637 31.477496 41.537499 217.710631 217.758281</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="178">137.016828 137.016805 29.117597 22.045635 22.047843 15.957932 15.955786 15.955458 15.954731 15.953931 15.947371 15.953745 15.955786 15.954549 15.954574 21.398266 21.398132 20.479143 20.478827 20.497525 20.497871 20.497567 20.497716 2.482056 2.124626 1.844446 2.186664 2.551097 1.699043 2.471489 1.858713 2.130124 1.642249 1.699017 1.673273 1.801907 1.411077 1.382203 1.467100 1.413214 1.592431 1.633533 1.746374 1.550527 1.265650 1.232858 2.159989 1.727743 1.709508 1.519394 1.657513 1.807749 1.762968 1.659590 2.324473 2.310089 1.843879 1.823161 1.770332 1.788633 2.336758 1.610419 1.614118 1.635543 2.698670 1.917063 2.104389 2.749932 1.453693 1.882083 2.029019 1.424838 1.365732 1.342722 1.591249 1.313276 1.790323 1.057999 2.031998 1.368873 1.437380 1.648433 1.306288 1.390090 1.301801 1.349653 1.409496 1.761752 1.504032 1.512713 1.620284 1.380542 1.739780 1.571755 1.987965 2.231806 1.739158 1.695378 1.688904 1.771624 2.012384 2.118503 1.857451 2.238227 1.834576 1.887743 2.019629 2.201441 2.092391 2.117494 2.295950 1.983982 2.464131 2.217709 2.052545 2.397049 2.483880 2.694900 2.499309 2.357376 2.183958 2.324958 2.997582 2.642955 2.892728 2.919579 2.744947 2.713230 2.602025 2.569211 2.754705 2.961169 2.920637 3.560824 3.222760 3.019292 2.986965 2.873640 3.059874 3.030986 3.065503 3.015579 3.105673 3.161105 2.920293 3.046025 2.803257 3.249655 3.368746 3.243724 3.415116 3.396658 3.379999 3.122033 5.089590 16.516280 16.518238 16.574740 16.571679 16.515881 16.512444 34.870980 34.898636 57.412777 57.410282 57.401775 57.401193 57.403352 57.405974 57.397993 57.397112 57.394182 57.382944 80.073985 80.058499 105.844955 561.946173 561.998698</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.483190142512D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1512.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-25T14:42:28.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">Cl Cl O N N C C C C C C C C C C H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="21">0.034765 0.031803 -0.226263 -0.643332 0.021598 0.568157 -0.343753 -0.328367 -0.320895 -0.239277 -0.236794 -0.197394 0.250737 0.154177 -0.283745 0.303259 0.262050 0.263596 0.244450 0.343467 0.341760</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="56">-10.03191 -9.99972 -9.99888 -9.97523 -9.97099 -9.96973 -9.96132 -9.94857 -9.94612 -9.94530 -9.20597 -9.20294 -7.03181 -7.02893 -7.01809 -7.01748 -7.01493 -7.01440 -0.96761 -0.86135 -0.85133 -0.84641 -0.81232 -0.77593 -0.77052 -0.71625 -0.69058 -0.63520 -0.57765 -0.57372 -0.56572 -0.52631 -0.50631 -0.47010 -0.46750 -0.43686 -0.42899 -0.41222 -0.40601 -0.39720 -0.38126 -0.36846 -0.35916 -0.35557 -0.34308 -0.33394 -0.32371 -0.31768 -0.30020 -0.29295 -0.28660 -0.27531 -0.24994 -0.24352 -0.24264 -0.22741</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="117">-0.12625 -0.07489 -0.06430 -0.05458 -0.03792 -0.03362 -0.01141 0.04463 0.05595 0.07564 0.08533 0.10142 0.11401 0.11816 0.12349 0.15138 0.16474 0.17281 0.19213 0.19604 0.21395 0.22060 0.22692 0.23758 0.25031 0.26408 0.27200 0.29401 0.30007 0.30500 0.31588 0.33129 0.33353 0.33776 0.34607 0.35298 0.35397 0.36183 0.37234 0.38766 0.38977 0.40019 0.40205 0.41130 0.42558 0.43769 0.44798 0.45740 0.46993 0.49674 0.50939 0.51055 0.51738 0.52177 0.52377 0.53747 0.57450 0.58255 0.59963 0.62072 0.64841 0.64967 0.67196 0.68308 0.71186 0.73289 0.74682 0.75898 0.76596 0.78558 0.80400 0.81028 0.83858 0.85636 0.89179 0.89933 0.91561 0.93411 0.96716 1.00499 1.01774 1.03250 1.04108 1.07309 1.07537 1.09847 1.15019 1.16659 1.23289 1.30947 1.34041 1.37847 1.40834 1.67621 5.86090 5.87642 5.88398 5.89584 5.91134 5.93501 8.80650 8.84678 22.21491 22.41115 22.50158 22.52782 22.53112 22.61012 22.61820 22.64087 22.70398 22.74341 31.43564 31.47750 41.53750 217.71063 217.75828</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="178">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7   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">8   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">9   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  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">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="178">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="178">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="178">0.74384 1.22400 0.97496 1.00966 1.09313 0.92934 1.80039 1.78573 1.80111 0.22719 0.22860 0.22770 0.89643 0.70721 0.89942 0.89224 0.63267 0.94140 0.74385 1.22400 0.97496 1.00968 1.09270 0.93206 1.79813 1.78668 1.80244 0.22735 0.22852 0.22749 0.86766 0.71952 0.91739 0.84865 0.65128 0.96043 1.13253 0.85918 0.97472 0.85787 1.29987 1.04115 1.03391 0.45701 0.35407 0.24800 1.15912 0.83129 0.82583 0.73477 0.97908 1.14019 1.02317 0.21445 0.46796 0.25501 1.16046 0.82959 0.95389 0.77829 0.80977 0.85843 1.02888 0.21599 0.21481 0.16359 1.17430 0.81389 0.75200 0.38600 0.90886 0.88804 0.82075 -0.12256 -0.33951 0.16238 1.17450 0.81381 0.74494 0.72263 0.92158 0.78334 0.82330 0.07962 -0.01435 0.24295 1.17450 0.81381 0.74476 0.72494 0.89660 0.80237 0.82797 0.07487 -0.02417 0.24247 1.17443 0.81386 0.75681 0.60344 0.90466 0.76791 0.91014 -0.02457 0.20040 0.17810 1.17437 0.81409 0.75392 0.51886 0.89972 0.93959 0.78167 0.02485 0.11772 0.20982 1.17437 0.81408 0.75454 0.51441 0.89157 0.94585 0.78133 -0.01007 0.14279 0.21660 1.17442 0.81415 0.75887 0.53367 0.94310 0.89914 0.75847 0.14735 -0.04450 0.22056 1.17434 0.81400 0.75725 0.40389 0.92364 0.83827 0.85374 -0.06984 0.16092 -0.07045 1.17455 0.81405 0.79219 0.21771 0.88066 0.76271 0.83794 0.13320 0.14455 0.06935 1.17459 0.81357 0.78251 0.37264 0.78643 0.81704 0.92678 0.25168 0.19903 0.14318 0.49914 0.20304 0.50992 0.22361 0.50981 0.22318 0.51299 0.23986 0.48615 0.16169 0.48636 0.16836</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">Cl Cl O N N C C C C C C C C C C H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="21">-0.015030 -0.012775 -0.258302 -0.630872 -0.013690 0.555843 -0.292331 -0.278135 -0.285177 -0.234601 -0.225475 -0.205229 0.214248 0.173087 -0.267449 0.297813 0.266465 0.267012 0.247154 0.352160 0.345285</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">-8.22482300e-01 -8.26731854e-02 -1.70177040e-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">-2.0905 -0.2101 -0.4325</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.1451</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-71.0255 -102.9976 -113.2474</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.1873 -5.3426 -4.2642</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">24.7313 -7.2407 -17.4906 -3.1873 -5.3426 -4.2642</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">53.4022 -2.6943 6.6639 -3.8887 -16.8592 -46.5201 -7.3564 6.5237 -2.6047 -12.0095</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2255.8616 -1525.3947 -683.0819 9.7116 -46.0386 88.9024 -211.7996 56.9692 -254.1762 -754.2801 -696.5747 -378.3432 -74.3111 25.3682 31.3485</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">-1488.5859383</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.42E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">6.794E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">18.3871206,-5.3833104,-13.0038101,-2.3696924,-3.9720572,-3.1703608</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C10H6Cl2N2O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.8224823 -0.0826732 -0.170177</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="-1.03300043"
                        y3="2.89316056"
                        z3="0.87306559">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000012983 -0.000031822 -0.000007442</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000023340 0.000028311 0.000007279</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000000827 -0.000116970 0.000137194</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000035003 -0.000052658 0.000099274</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000005302 -0.000015613 -0.000033187</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000000383 0.000007324 0.000006980</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000012619 -0.000024939 -0.000012493</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000004544 0.000035733 0.000002147</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000054807 -0.000060972 -0.000040515</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000002912 -0.000005968 0.000000087</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000009721 -0.000008076 0.000008564</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000048830 -0.000002491 0.000007055</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000043446 -0.000079754 0.000053269</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000059344 0.000289660 -0.000343218</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000011323 0.000033067 0.000057320</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000028204 0.000020776 0.000019294</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000001736 -0.000009628 0.000003035</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000005788 0.000003451 0.000004443</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000001678 -0.000004451 0.000005810</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000031726 0.000000368 0.000038752</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000040049 -0.000005348 -0.000013647</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-0.56665491"
                        y3="-2.63412429"
                        z3="-0.01996806"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.16065138"
                        y3="0.73635409"
                        z3="1.60730315"/>
                  <atom elementType="N"
                        id="a4"
                        x3="4.0804708"
                        y3="-0.17605402"
                        z3="-0.3246456"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.55494266"
                        y3="-1.12520259"
                        z3="-2.51883567"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.8797625"
                        y3="0.14994495"
                        z3="0.33523582"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.74930465"
                        y3="1.27575133"
                        z3="0.43616311"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.51404842"
                        y3="-1.08158587"
                        z3="-0.00259701"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.55296434"
                        y3="0.31086412"
                        z3="0.64323049"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.12910595"
                        y3="1.21675259"
                        z3="0.1824285"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.89495775"
                        y3="-1.18047111"
                        z3="-0.25910728"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.7004994"
                        y3="-0.02492885"
                        z3="-0.17427934"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.63281026"
                        y3="-0.07956798"
                        z3="-0.10583644"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.01848203"
                        y3="0.19731304"
                        z3="0.47110589"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.5433639"
                        y3="-0.66665156"
                        z3="-1.41190661"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.8132415"
                        y3="0.84198499"
                        z3="1.57123766"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.74013904"
                        y3="2.11972233"
                        z3="0.25802776"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.3309172"
                        y3="-2.15097363"
                        z3="-0.50955465"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.77363004"
                        y3="-0.0931627"
                        z3="-0.3767992"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.95344358"
                        y3="-0.60516914"
                        z3="-1.24148803"/>
                  <atom elementType="H"
                        id="a21"
                        x3="5.02374984"
                        y3="-0.00865825"
                        z3="0.0234199"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">235.0257999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H6Cl2N2O/c11-8-2-1-3-9(12)7(8)4-6(5-13)10(14)15/h1-4H,14H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,11,9,15,13,6,7,8,14,1,2,5,4,3/E:(2,3)(8,9)(11,12)/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.3,8.3,9.3,10.3,13.1,15.1/rA:21ClClO1NN1C3C3C3C3C3C3C3C3C3C2HHHHHH/rB:;;;;;s1s6;s2s6;s6;s7;s8;s10s11;s9;s3s4s13;s5s13;s9;s10;s11;s12;s4;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-KIMIK2067</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000281778</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">25-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">57</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C10H6Cl2N2O)]</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="-1.0330"
                        y3="2.89316"
                        z3="0.87307"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-0.56666"
                        y3="-2.63412"
                        z3="-0.01997"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.16065"
                        y3="0.73635"
                        z3="1.6073"/>
                  <atom elementType="N"
                        id="a4"
                        x3="4.08047"
                        y3="-0.17605"
                        z3="-0.32465"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.55494"
                        y3="-1.1252"
                        z3="-2.51884"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.87976"
                        y3="0.14995"
                        z3="0.33524"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.74931"
                        y3="1.27575"
                        z3="0.43616"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.51405"
                        y3="-1.08159"
                        z3="-0.0026"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.55296"
                        y3="0.31086"
                        z3="0.64323"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.12911"
                        y3="1.21675"
                        z3="0.18243"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.89496"
                        y3="-1.18047"
                        z3="-0.25911"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.7005"
                        y3="-0.02493"
                        z3="-0.17428"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.63281"
                        y3="-0.07957"
                        z3="-0.10584"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.01848"
                        y3="0.19731"
                        z3="0.47111"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.54336"
                        y3="-0.66665"
                        z3="-1.41191"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.81324"
                        y3="0.84199"
                        z3="1.57124"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.74014"
                        y3="2.11972"
                        z3="0.25803"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.33092"
                        y3="-2.15097"
                        z3="-0.50956"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.77363"
                        y3="-0.09316"
                        z3="-0.3768"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.95344"
                        y3="-0.60517"
                        z3="-1.24149"/>
                  <atom elementType="H"
                        id="a21"
                        x3="5.02375"
                        y3="-0.00866"
                        z3="0.02342"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
               </bondArray>
               <formula concise="C10H6Cl2N2O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">235.0257999999999</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/C10H6Cl2N2O/c11-8-2-1-3-9(12)7(8)4-6(5-13)10(14)15/h1-4H,14H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,11,9,15,13,6,7,8,14,1,2,5,4,3/E:(2,3)(8,9)(11,12)/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.3,8.3,9.3,10.3,13.1,15.1/rA:21ClClO1NN1C3C3C3C3C3C3C3C3C3C2HHHHHH/rB:;;;;;s1s6;s2s6;s6;s7;s8;s10s11;s9;s3s4s13;s5s13;s9;s10;s11;s12;s4;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-26625.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=000281778-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">000281778</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">35 35 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="21">34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">3 3 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="21">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">0.000330 0.000072 0.011729 0.002855</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.130735e-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">1097.4795029342</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">178</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">408</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">178</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">61</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">61</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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="-1.0330"
                                 y3="2.893161"
                                 z3="0.873066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-0.566655"
                                 y3="-2.634124"
                                 z3="-0.019968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.160651"
                                 y3="0.736354"
                                 z3="1.607303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="4.080471"
                                 y3="-0.176054"
                                 z3="-0.324646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.554943"
                                 y3="-1.125203"
                                 z3="-2.518836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.879763"
                                 y3="0.149945"
                                 z3="0.335236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.749305"
                                 y3="1.275751"
                                 z3="0.436163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.514048"
                                 y3="-1.081586"
                                 z3="-0.002597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.552964"
                                 y3="0.310864"
                                 z3="0.64323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.129106"
                                 y3="1.216753"
                                 z3="0.182429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.894958"
                                 y3="-1.180471"
                                 z3="-0.259107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.700499"
                                 y3="-0.024929"
                                 z3="-0.174279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.63281"
                                 y3="-0.079568"
                                 z3="-0.105836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.018482"
                                 y3="0.197313"
                                 z3="0.471106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.543364"
                                 y3="-0.666652"
                                 z3="-1.411907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.813241"
                                 y3="0.841985"
                                 z3="1.571238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.740139"
                                 y3="2.119722"
                                 z3="0.258028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.330917"
                                 y3="-2.150974"
                                 z3="-0.509555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.77363"
                                 y3="-0.093163"
                                 z3="-0.376799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.953444"
                                 y3="-0.605169"
                                 z3="-1.241488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="5.02375"
                                 y3="-0.008658"
                                 z3="0.02342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                        </bondArray>
                        <formula concise="C10H6Cl2N2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">235.0257999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H6Cl2N2O/c11-8-2-1-3-9(12)7(8)4-6(5-13)10(14)15/h1-4H,14H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,11,9,15,13,6,7,8,14,1,2,5,4,3/E:(2,3)(8,9)(11,12)/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.3,8.3,9.3,10.3,13.1,15.1/rA:21ClClO1NN1C3C3C3C3C3C3C3C3C3C2HHHHHH/rB:;;;;;s1s6;s2s6;s6;s7;s8;s10s11;s9;s3s4s13;s5s13;s9;s10;s11;s12;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="231">0.000000 5.618351 0.000000 4.772591 5.282134 0.000000 6.082942 5.265996 2.326152 0.000000 5.860861 3.608651 4.802990 3.477592 0.000000 2.799639 2.824048 4.276327 5.014543 3.962262 0.000000 1.822085 4.110212 5.076434 6.055812 5.041295 1.426089 0.000000 4.098391 1.818854 5.267779 5.676473 3.968887 1.425874 2.409335 0.000000 3.039139 3.219679 2.812563 3.690146 3.614542 1.474267 2.504861 2.574597 0.000000 2.771459 4.629943 6.467000 7.360369 5.892530 2.494188 1.404177 2.815139 3.819766 0.000000 4.619868 2.755229 6.620280 7.047678 4.991097 2.486817 2.798026 1.408009 3.863477 2.448767 0.000000 4.089955 4.080771 7.129444 7.783890 5.858944 2.871713 2.423131 2.434454 4.344310 1.412623 1.411159 0.000000 4.111193 3.372058 2.436159 2.459315 2.630967 2.561297 3.683660 3.304151 1.370987 4.943621 4.662206 5.334028 0.000000 4.882999 4.594714 1.265591 1.378566 3.582003 3.900900 4.888358 4.733266 2.474126 6.238223 6.115576 6.753563 1.526307 0.000000 4.952880 3.203220 3.701307 2.803522 1.198205 3.096915 4.246170 3.392063 2.481938 5.284042 4.614289 5.426014 1.434744 2.543255 0.000000 2.846642 4.064404 2.350062 3.912234 4.598767 2.207461 2.836052 3.404902 1.100469 4.196587 4.603393 4.916525 2.081713 2.547348 3.421728 0.000000 2.881854 5.722529 7.166251 8.171416 6.802823 3.473864 2.169663 3.907912 4.674514 1.092900 3.445727 2.188147 5.817031 7.029937 6.202255 4.908197 0.000000 5.712737 2.848556 7.413380 7.672234 5.381547 3.466418 3.890800 2.168320 4.740685 3.444003 1.093005 2.183820 5.393728 6.840396 5.174560 5.519198 4.358382 0.000000 4.946980 4.927723 8.220558 8.854643 6.760493 3.965892 3.417803 3.426643 5.438410 2.175563 2.173821 1.094203 6.412182 7.843490 6.426877 5.990198 2.523484 2.516671 0.000000 6.447812 5.102947 3.247124 1.020233 2.766742 5.139664 6.234879 5.626304 3.994314 7.450467 6.942381 7.749739 2.636533 2.109765 2.416880 4.457192 8.298482 7.482456 8.784740 0.000000 6.769540 6.176373 2.556338 1.019287 4.443238 5.913869 6.906109 6.625304 4.524841 8.245967 8.009925 8.726504 3.394143 2.064933 3.821807 4.565930 9.021685 8.641414 9.805915 1.761071 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C10H6Cl2N2O</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="1.350635"
                                 y3="2.829347"
                                 z3="0.220286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="0.181333"
                                 y3="-2.56759"
                                 z3="-0.814932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.028968"
                                 y3="1.606519"
                                 z3="-1.229336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-4.1473"
                                 y3="0.227021"
                                 z3="0.273096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.867038"
                                 y3="-1.721517"
                                 z3="2.032997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.843103"
                                 y3="0.108977"
                                 z3="-0.203954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.845198"
                                 y3="1.080639"
                                 z3="0.088292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.307537"
                                 y3="-1.235785"
                                 z3="-0.298999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.542747"
                                 y3="0.548182"
                                 z3="-0.448863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.193503"
                                 y3="0.761595"
                                 z3="0.316319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.652025"
                                 y3="-1.593127"
                                 z3="-0.081863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.593414"
                                 y3="-0.590807"
                                 z3="0.235171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.697827"
                                 y3="0.072901"
                                 z3="0.116381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.009625"
                                 y3="0.704336"
                                 z3="-0.341973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.745046"
                                 y3="-0.924197"
                                 z3="1.146941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.6906"
                                 y3="1.388538"
                                 z3="-1.143827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.911315"
                                 y3="1.550344"
                                 z3="0.555172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.955467"
                                 y3="-2.639287"
                                 z3="-0.17204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.639112"
                                 y3="-0.861534"
                                 z3="0.409821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.118789"
                                 y3="-0.497115"
                                 z3="0.991211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-5.04506"
                                 y3="0.622212"
                                 z3="-0.004028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                        </bondArray>
                        <formula concise="C10H6Cl2N2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">235.0257999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H6Cl2N2O/c11-8-2-1-3-9(12)7(8)4-6(5-13)10(14)15/h1-4H,14H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,11,9,15,13,6,7,8,14,1,2,5,4,3/E:(2,3)(8,9)(11,12)/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.3,8.3,9.3,10.3,13.1,15.1/rA:21ClClO1NN1C3C3C3C3C3C3C3C3C3C2HHHHHH/rB:;;;;;s1s6;s2s6;s6;s7;s8;s10s11;s9;s3s4s13;s5s13;s9;s10;s11;s12;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6054874 0.3771730 0.2651214</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= 6105 NPrTT= 30712 LenC2= 5414 LenP2D= 17763.</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= 178 RedAO= T EigKep= 6.70D-04 NBF= 178</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178</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= 173 173 173 173 173 MxSgAt= 21 MxSgA2= 21.</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">-1488.31439061374</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1487.63370661235</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.680684001390</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1488.15236664913</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.518660036772</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1488.49316730697</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.340800657845</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1488.52098872600</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.027821419032</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1488.57257494126</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.051586215253</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1488.58317828661</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010603345358</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1488.58553377054</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002355483923</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1488.58577329256</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000239522026</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1488.58581453539</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000041242827</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1488.58581811112</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003575725</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1488.58591639412</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000098283009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1488.58591490838</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001485746</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1488.58591676925</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001860873</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1488.58591675565</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000013597</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1488.58591681321</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000057554</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1488.58591681958</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006368</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1488.58591681977</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000191</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1488.58591681978</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000012</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1488.58591681974</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000037</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">-1488.58591682</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.483190207491e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.705605145644e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.636349518399e+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=129889994.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      116068 IEndB=      116068 NGot=   402653184 MDV=   275630771</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   275630771 LenY=   275598646</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=  15931 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=    21.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     22 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=111111111111111111111</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= 402652792 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=129780465.</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= 15931 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 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 0 Test12= 1.08D-14 1.52D-09 XBig12= 4.98D+02 1.19D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 63 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 1 Test12= 1.08D-14 1.52D-09 XBig12= 1.10D+02 1.61D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 2 Test12= 1.08D-14 1.52D-09 XBig12= 1.19D+00 1.28D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 3 Test12= 1.08D-14 1.52D-09 XBig12= 1.17D-03 3.42D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">59 vectors produced by pass 4 Test12= 1.08D-14 1.52D-09 XBig12= 5.88D-07 6.65D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">16 vectors produced by pass 5 Test12= 1.08D-14 1.52D-09 XBig12= 5.55D-11 5.76D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.08D-14 1.52D-09 XBig12= 7.82D-15 1.09D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 330 with 66 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 146.52 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">200.098 4.156 154.704 -0.859 -10.878 84.771</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">368.663 28.439 336.855 -11.325 -53.656 174.813</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">PT934.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-25T14:46:27.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="61">-100.72704 -100.72391 -18.75342 -14.04224 -14.03642 -10.03191 -9.99972 -9.99888 -9.97523 -9.97099 -9.96972 -9.96132 -9.94857 -9.94612 -9.94530 -9.20597 -9.20294 -7.03180 -7.02892 -7.01808 -7.01747 -7.01493 -7.01439 -0.96761 -0.86135 -0.85133 -0.84641 -0.81232 -0.77593 -0.77052 -0.71625 -0.69058 -0.63520 -0.57765 -0.57372 -0.56572 -0.52630 -0.50631 -0.47010 -0.46750 -0.43686 -0.42899 -0.41222 -0.40601 -0.39720 -0.38126 -0.36846 -0.35916 -0.35557 -0.34307 -0.33393 -0.32370 -0.31768 -0.30020 -0.29295 -0.28659 -0.27530 -0.24994 -0.24352 -0.24263 -0.22741</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="117">-0.12625 -0.07489 -0.06430 -0.05458 -0.03791 -0.03362 -0.01141 0.04463 0.05595 0.07565 0.08533 0.10142 0.11401 0.11816 0.12349 0.15138 0.16473 0.17282 0.19217 0.19604 0.21398 0.22059 0.22693 0.23754 0.25032 0.26408 0.27200 0.29404 0.30008 0.30500 0.31590 0.33129 0.33354 0.33776 0.34607 0.35296 0.35396 0.36183 0.37233 0.38766 0.38979 0.40017 0.40205 0.41133 0.42558 0.43768 0.44798 0.45741 0.46993 0.49673 0.50938 0.51055 0.51738 0.52178 0.52381 0.53746 0.57450 0.58255 0.59965 0.62073 0.64845 0.64969 0.67196 0.68308 0.71187 0.73291 0.74683 0.75898 0.76599 0.78557 0.80401 0.81029 0.83859 0.85638 0.89178 0.89935 0.91562 0.93411 0.96717 1.00499 1.01779 1.03250 1.04110 1.07311 1.07535 1.09848 1.15019 1.16660 1.23288 1.30948 1.34041 1.37846 1.40834 1.67622 5.86087 5.87647 5.88398 5.89585 5.91133 5.93504 8.80651 8.84679 22.21491 22.41114 22.50158 22.52782 22.53112 22.61012 22.61820 22.64086 22.70398 22.74341 31.43564 31.47751 41.53749 217.71064 217.75829</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="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="21">Cl Cl O N N C C C C C C C C C C H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="21">-0.015075 -0.012745 -0.258298 -0.630884 -0.013740 0.555780 -0.292276 -0.278067 -0.285246 -0.234588 -0.225514 -0.205247 0.214249 0.173086 -0.267350 0.297821 0.266467 0.267025 0.247163 0.352157 0.345284</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="15">Cl Cl O N N C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">-0.015075 -0.012745 -0.258298 0.066556 -0.013740 0.555780 -0.292276 -0.278067 0.012575 0.031878 0.041512 0.041915 0.214249 0.173086 -0.267350</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">7.97057014e-01 -2.40882036e-01 1.37510652e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.00098316e+02 4.15644842e+00 1.54704100e+02 -8.58636391e-01 -1.08775657e+01 8.47711915e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-5.2334 -4.5941 -0.0035 -0.0030 -0.0019 6.2867 36.6363 51.9228 57.7497</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="57">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="57">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="57">36.6315 51.9149 57.7392 79.2283 110.7099 149.0075 177.4547 191.1453 219.3574 241.5415 276.4565 323.0146 374.4690 388.1156 411.2529 465.6527 494.2370 507.7349 520.8322 544.7163 577.0655 579.8480 635.2515 647.3288 707.4495 727.5646 742.6012 776.7644 792.7607 838.1522 898.7822 932.0156 972.8705 1047.8957 1056.7348 1068.3945 1078.9694 1155.5191 1189.2897 1228.5818 1321.7585 1339.7753 1357.4453 1413.2642 1429.3475 1551.8311 1586.5801 1589.6991 1622.1067 1659.2927 2156.3817 3096.7475 3155.7380 3176.1636 3186.7781 3513.0829 3665.3868</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="57">11.0576 7.4317 6.1325 10.8197 14.1804 9.8901 12.1795 4.6615 9.6713 8.9800 7.4037 4.6522 7.6785 8.5830 4.8399 4.6404 4.6870 6.3796 5.2429 1.5181 1.9817 4.0407 1.6763 4.9322 4.0200 6.2939 7.8489 1.4626 5.3509 5.3272 1.3590 1.5090 1.3419 4.2960 2.1303 3.3170 2.5047 1.4727 1.4961 2.0412 2.1929 3.7420 4.2522 2.3717 3.1837 6.5372 2.7740 4.1048 2.7127 4.5388 12.6107 1.0873 1.0878 1.0931 1.0997 1.0458 1.1042</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="57">0.0087 0.0118 0.0120 0.0400 0.1024 0.1294 0.2260 0.1003 0.2742 0.3087 0.3334 0.2860 0.6344 0.7618 0.4823 0.5928 0.6746 0.9690 0.8380 0.2654 0.3888 0.8005 0.3986 1.2177 1.1854 1.9630 2.5502 0.5200 1.9814 2.2049 0.6468 0.7723 0.7483 2.7794 1.4016 2.2308 1.7180 1.1585 1.2468 1.8153 2.2572 3.9574 4.6165 2.7910 3.8323 9.2753 4.1141 6.1118 4.2054 7.3627 34.5494 6.1434 6.3825 6.4971 6.5799 7.6043 8.7405</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="57">0.8509 2.6795 6.5019 7.3775 0.3935 6.8061 3.0448 0.1791 3.1481 2.5361 5.0689 3.0286 12.9045 4.9311 6.9440 1.0351 2.0150 3.6303 4.8429 21.7970 123.6623 30.8150 117.2037 5.6606 13.5724 17.3077 81.1584 53.6505 10.7236 3.9139 0.0062 24.7776 0.8835 3.9171 6.7681 8.9150 4.8158 6.9514 16.7516 14.4008 91.1264 171.9872 2.6745 65.5906 22.7274 41.0493 72.0489 116.6699 38.7842 238.4948 15.8016 8.8777 3.4739 0.3316 4.5523 61.5215 53.4346</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="21">17 17 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1</array>
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                        x3="-0.566655"
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                        id="a3"
                        x3="3.160651"
                        y3="0.736354"
                        z3="1.607303"/>
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                        id="a4"
                        x3="4.080471"
                        y3="-0.176054"
                        z3="-0.324646"/>
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                        id="a5"
                        x3="1.554943"
                        y3="-1.125203"
                        z3="-2.518836"/>
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                        x3="-1.749305"
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                        x3="-1.514048"
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                        x3="0.552964"
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                        z3="0.64323"/>
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                        id="a10"
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                        id="a12"
                        x3="-3.700499"
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                        id="a13"
                        x3="1.63281"
                        y3="-0.079568"
                        z3="-0.105836"/>
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                        id="a14"
                        x3="3.018482"
                        y3="0.197313"
                        z3="0.471106"/>
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                        id="a15"
                        x3="1.543364"
                        y3="-0.666652"
                        z3="-1.411907"/>
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                        id="a16"
                        x3="0.813241"
                        y3="0.841985"
                        z3="1.571238"/>
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                        id="a17"
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                        z3="0.258028"/>
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                        x3="-4.77363"
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                        id="a20"
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                        id="a21"
                        x3="5.02375"
                        y3="-0.008658"
                        z3="0.02342"/>
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               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
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                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">235.0257999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H6Cl2N2O/c11-8-2-1-3-9(12)7(8)4-6(5-13)10(14)15/h1-4H,14H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,11,9,15,13,6,7,8,14,1,2,5,4,3/E:(2,3)(8,9)(11,12)/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.3,8.3,9.3,10.3,13.1,15.1/rA:21ClClO1NN1C3C3C3C3C3C3C3C3C3C2HHHHHH/rB:;;;;;s1s6;s2s6;s6;s7;s8;s10s11;s9;s3s4s13;s5s13;s9;s10;s11;s12;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
