<?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-KIMIK2023</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000253210</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">15-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-3.43584"
                        y3="-2.55415"
                        z3="-1.5725"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-2.11946"
                        y3="3.4393"
                        z3="1.86029"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.60376"
                        y3="1.78728"
                        z3="-1.25795"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.07922"
                        y3="1.55008"
                        z3="0.90688"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.83407"
                        y3="0.05743"
                        z3="0.0798"/>
                  <atom elementType="N"
                        id="a6"
                        x3="0.36385"
                        y3="-0.71257"
                        z3="0.22708"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.40726"
                        y3="-0.2053"
                        z3="-0.71129"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.99158"
                        y3="-0.90447"
                        z3="-0.01058"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.04953"
                        y3="1.06494"
                        z3="1.18041"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.50865"
                        y3="-1.2571"
                        z3="-0.83377"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.95818"
                        y3="-1.55101"
                        z3="-1.39534"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.81447"
                        y3="2.23661"
                        z3="0.56649"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.03812"
                        y3="1.10267"
                        z3="-0.21616"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.93628"
                        y3="-0.01364"
                        z3="-1.71725"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.97485"
                        y3="-1.68827"
                        z3="0.77951"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.93728"
                        y3="-0.33224"
                        z3="0.1230"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.59279"
                        y3="0.65386"
                        z3="2.05861"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.06646"
                        y3="1.42957"
                        z3="1.57379"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.73011"
                        y3="-0.73104"
                        z3="1.19598"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.03358"
                        y3="-1.43564"
                        z3="0.11323"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.08717"
                        y3="-2.22281"
                        z3="-1.15102"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.25615"
                        y3="-0.95997"
                        z3="-1.5819"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.95569"
                        y3="-0.80009"
                        z3="-2.20683"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.07965"
                        y3="-2.21272"
                        z3="-1.52193"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.23396"
                        y3="2.73422"
                        z3="-0.23385"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.79284"
                        y3="1.93577"
                        z3="0.14806"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.03112"
                        y3="2.64207"
                        z3="-0.97555"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
               </bondArray>
               <formula concise="C7H14Cl2N2O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">214.9930999999999</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/C7H14Cl2N2O2/c1-6(7(12)13)10-11(4-2-8)5-3-9/h6,10,12H,2-5H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,12,8,9,7,13,1,2,6,5,3,4/E:(2,3)(4,5)(8,9)/CRV:7.3,13.1/rA:27ClClOO1NNCCCCCCC3HHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s5;s7;s1s8;s2s9;s3s4s7;s7;s8;s8;s9;s9;s6;s10;s10;s10;s11;s11;s12;s12;s3;/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-12078.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=000253210.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000253210</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">35 35 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">3 3 0 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="26">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">1 2 3 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">11 12 13 27 13 6 8 9 7 19 10 13 14 11 15 16 12 17 18 20 21 22 23 24 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">1.7948 1.7926 1.3689 0.9965 1.2096 1.4316 1.5077 1.5076 1.4922 1.036 1.5279 1.5343 1.1272 1.5286 1.113 1.1134 1.528 1.1115 1.1199 1.0974 1.1004 1.0985 1.1056 1.1071 1.1069 1.1058</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="46">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">13 6 6 8 5 5 7 6 6 6 10 10 13 5 5 5 11 11 15 5 5 5 12 12 17 7 7 7 20 20 21 1 1 1 8 8 23 2 2 2 9 9 25 3 3 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">3 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="46">27 8 9 9 7 19 19 10 13 14 13 14 14 11 15 16 15 16 16 12 17 18 17 18 18 20 21 22 21 22 22 8 23 24 23 24 24 9 25 26 25 26 26 4 7 7</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="46">112.9863 107.7829 113.8232 111.1244 109.7283 113.6796 110.3032 108.6904 111.9872 109.0785 108.4417 110.2871 108.3529 107.9 113.2772 108.4818 110.1738 110.1586 106.8297 106.8979 113.5479 110.4003 110.8771 109.325 105.7798 112.8092 110.5581 111.0337 106.8119 107.8311 107.5571 107.9284 107.9999 107.9372 112.19 111.9451 108.6772 108.0379 108.0277 107.7641 111.8811 112.7271 108.224 120.5014 110.5272 128.9713</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="57">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">27 27 8 8 9 9 6 6 6 9 9 9 6 6 6 8 8 8 5 5 5 19 19 19 6 6 6 13 13 13 14 14 14 6 6 10 10 14 14 5 5 5 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="57">13 13 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="57">4 7 7 19 7 19 11 15 16 11 15 16 12 17 18 12 17 18 10 13 14 10 13 14 20 21 22 20 21 22 20 21 22 3 4 3 4 3 4 1 23 24 1 23 24 1 23 24 2 25 26 2 25 26 2 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="57">0.5125 -179.5882 133.1431 -102.8163 -103.1224 20.9183 -74.2183 48.0223 166.4542 160.4253 -77.3341 41.0978 149.6346 -87.7724 30.8198 -88.4613 34.1317 152.7239 -163.978 76.2376 -43.6928 70.0347 -49.7497 -169.6801 -63.6383 55.8884 175.1889 58.3299 177.8567 -62.8428 176.8281 -63.6451 55.6554 -158.1915 21.697 81.8786 -98.233 -37.8376 142.0508 -173.7264 -54.8623 67.6316 62.142 -178.994 -56.5 -55.4686 63.3955 -174.1106 178.7676 -62.4472 59.802 54.5217 173.3069 -64.4439 -61.7214 57.0638 179.313</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">139</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">162</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">27</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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= 6555 NPrTT= 31688 LenC2= 5905 LenP2D= 19108.</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= 174 RedAO= T EigKep= 4.29D-03 NBF= 174</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174</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 139</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="75">0.00273 0.00305 0.00346 0.00393 0.00395 0.00405 0.00518 0.00880 0.01818 0.02106 0.03046 0.03688 0.04394 0.04708 0.04958 0.05093 0.05403 0.05478 0.05532 0.05585 0.05607 0.05744 0.05772 0.05806 0.06404 0.08788 0.08872 0.12345 0.12432 0.12553 0.15031 0.15575 0.15885 0.16001 0.16023 0.16063 0.16078 0.16178 0.17531 0.18926 0.19191 0.20388 0.20828 0.21847 0.22129 0.22302 0.22765 0.24274 0.25246 0.26217 0.26820 0.28927 0.29539 0.29636 0.29811 0.31192 0.31536 0.31695 0.32215 0.32564 0.32590 0.32949 0.32981 0.33053 0.33135 0.33594 0.33825 0.33896 0.34265 0.34518 0.41056 0.42261 0.48348 0.50156 0.92127</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.69462663D-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">0.00254860 0.00000360 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000239 0.00000027 0.00000027</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="129">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="129">3.57366 3.58143 2.64171 1.88290 2.36535 2.72499 2.81136 2.83182 2.77723 1.95424 2.93011 2.91303 2.08339 2.89107 2.10114 2.08849 2.89733 2.10045 2.08250 2.08933 2.08327 2.08399 2.07777 2.07647 2.07688 2.07971 1.91774 1.92826 2.03078 1.97902 2.02032 1.98352 1.97688 1.91375 1.99025 1.87996 1.89287 1.91027 1.87541 1.91001 1.95033 1.88843 1.91794 1.91289 1.88364 1.89609 1.95244 1.89921 1.91772 1.90839 1.88960 1.93787 1.90361 1.93100 1.89259 1.89196 1.90620 1.91052 1.85228 1.84896 1.95780 1.94422 1.94422 1.91243 1.85038 1.83952 1.95342 1.97009 1.93051 2.13506 1.94259 2.20516 0.01692 -3.09700 2.27285 -1.67797 -1.72141 0.61095 -1.24090 0.88750 2.95886 2.72663 -1.42815 0.64321 2.43604 -1.72717 0.35979 -1.58220 0.53778 2.62473 -2.88529 1.27176 -0.80788 1.06252 -1.06362 3.13993 -1.07317 1.01134 3.10843 1.11027 -3.08840 -0.99131 -3.13181 -1.04730 1.04979 -2.75474 0.41589 1.39084 -1.72172 -0.67252 2.49810 3.11105 -1.12087 1.07208 0.96332 3.01458 -1.07566 -1.10386 0.94740 3.14035 3.06577 -1.16996 1.02161 0.92466 2.97212 -1.11949 -1.14694 0.90051 3.09209</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="129">-0.00007 -0.00007 0.00006 0.00003 0.00014 -0.00003 -0.00005 -0.00007 -0.00003 -0.00001 0.00001 -0.00001 0.00003 0.00002 0.00003 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00005 -0.00001 0.00000 0.00001 0.00003 -0.00001 0.00001 0.00001 0.00003 -0.00001 -0.00003 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00003 0.00000 0.00002 0.00000 0.00002 -0.00001 0.00002 -0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00002 -0.00001 -0.00003 0.00003 0.00000 -0.00008 0.00004 0.00004 -0.00001 0.00000 -0.00003 0.00001 -0.00002 0.00002 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00003 0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="129">-0.00007 -0.00005 -0.00001 0.00003 0.00002 -0.00014 0.00003 0.00002 -0.00008 0.00001 0.00004 -0.00002 0.00019 -0.00002 0.00002 0.00003 -0.00003 0.00002 0.00006 -0.00005 -0.00004 -0.00002 0.00000 0.00002 0.00002 0.00000 -0.00011 0.00007 -0.00002 0.00025 0.00009 0.00010 0.00018 0.00003 -0.00003 0.00004 -0.00006 0.00006 -0.00004 -0.00008 0.00010 0.00014 -0.00008 -0.00003 -0.00005 -0.00006 0.00018 0.00001 -0.00001 -0.00008 -0.00004 -0.00002 -0.00005 0.00005 0.00002 -0.00003 0.00003 -0.00007 -0.00006 -0.00010 0.00000 0.00013 0.00008 -0.00007 -0.00008 -0.00010 0.00006 0.00009 0.00006 -0.00021 0.00008 0.00011 -0.00016 0.00017 -0.00032 0.00016 0.00009 0.00058 0.00008 -0.00001 0.00008 -0.00018 -0.00028 -0.00019 -0.00014 -0.00008 -0.00002 0.00020 0.00026 0.00032 -0.00003 0.00004 0.00008 -0.00048 -0.00041 -0.00037 -0.00017 -0.00020 -0.00016 -0.00023 -0.00025 -0.00022 -0.00028 -0.00030 -0.00026 -0.00053 -0.00018 -0.00051 -0.00016 -0.00053 -0.00017 0.00039 0.00026 0.00047 0.00037 0.00025 0.00046 0.00050 0.00037 0.00058 0.00041 0.00031 0.00052 0.00023 0.00013 0.00035 0.00034 0.00024 0.00045</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="129">-0.00029 -0.00029 0.00022 0.00004 0.00019 -0.00024 -0.00023 -0.00025 -0.00018 -0.00007 0.00001 0.00003 -0.00003 0.00014 0.00004 -0.00002 0.00002 0.00000 0.00003 0.00000 0.00001 -0.00003 0.00003 -0.00004 -0.00001 0.00002 -0.00033 0.00003 0.00003 0.00015 0.00035 0.00026 0.00026 0.00011 0.00004 -0.00003 -0.00008 0.00009 -0.00014 0.00008 -0.00001 -0.00013 0.00023 -0.00019 0.00000 0.00014 -0.00016 0.00003 -0.00014 0.00011 0.00002 -0.00007 -0.00012 -0.00001 0.00010 0.00000 0.00012 0.00010 0.00028 -0.00003 -0.00033 0.00010 -0.00009 0.00012 0.00023 0.00002 -0.00031 0.00004 -0.00006 -0.00018 0.00007 0.00010 -0.00014 -0.00017 -0.00006 0.00099 0.00021 0.00126 -0.00310 -0.00275 -0.00284 -0.00330 -0.00295 -0.00304 0.00183 0.00164 0.00160 0.00205 0.00186 0.00182 0.00148 0.00146 0.00163 0.00043 0.00042 0.00059 -0.00087 -0.00087 -0.00080 -0.00079 -0.00079 -0.00073 -0.00095 -0.00095 -0.00089 -0.00030 -0.00032 -0.00042 -0.00044 -0.00041 -0.00043 0.00113 0.00135 0.00105 0.00094 0.00115 0.00085 0.00091 0.00112 0.00082 0.00093 0.00111 0.00080 0.00113 0.00130 0.00100 0.00111 0.00128 0.00098</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="129">-0.00035 -0.00034 0.00021 0.00007 0.00021 -0.00038 -0.00019 -0.00023 -0.00026 -0.00007 0.00005 0.00001 0.00016 0.00012 0.00006 0.00001 0.00000 0.00002 0.00008 -0.00005 -0.00004 -0.00005 0.00003 -0.00002 0.00002 0.00002 -0.00044 0.00010 0.00001 0.00040 0.00044 0.00036 0.00044 0.00015 0.00001 0.00001 -0.00013 0.00015 -0.00018 0.00001 0.00009 0.00001 0.00015 -0.00022 -0.00005 0.00008 0.00002 0.00004 -0.00014 0.00003 -0.00002 -0.00010 -0.00017 0.00004 0.00012 -0.00003 0.00015 0.00004 0.00021 -0.00013 -0.00033 0.00022 -0.00001 0.00005 0.00016 -0.00008 -0.00025 0.00013 0.00000 -0.00038 0.00016 0.00022 -0.00030 0.00000 -0.00038 0.00115 0.00031 0.00184 -0.00301 -0.00276 -0.00276 -0.00348 -0.00323 -0.00323 0.00168 0.00157 0.00158 0.00224 0.00212 0.00213 0.00144 0.00150 0.00171 -0.00005 0.00001 0.00022 -0.00104 -0.00106 -0.00096 -0.00103 -0.00105 -0.00095 -0.00123 -0.00126 -0.00115 -0.00084 -0.00050 -0.00093 -0.00060 -0.00094 -0.00060 0.00152 0.00161 0.00152 0.00131 0.00139 0.00131 0.00141 0.00149 0.00141 0.00134 0.00141 0.00132 0.00136 0.00143 0.00134 0.00145 0.00152 0.00143</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="129">3.57330 3.58109 2.64192 1.88296 2.36557 2.72461 2.81116 2.83159 2.77697 1.95418 2.93016 2.91303 2.08355 2.89119 2.10120 2.08849 2.89732 2.10047 2.08258 2.08927 2.08323 2.08394 2.07780 2.07646 2.07689 2.07973 1.91730 1.92836 2.03079 1.97943 2.02076 1.98388 1.97732 1.91389 1.99026 1.87998 1.89274 1.91041 1.87523 1.91002 1.95042 1.88843 1.91809 1.91268 1.88359 1.89616 1.95245 1.89924 1.91757 1.90842 1.88958 1.93777 1.90344 1.93104 1.89271 1.89193 1.90635 1.91056 1.85249 1.84883 1.95747 1.94444 1.94422 1.91248 1.85054 1.83944 1.95317 1.97022 1.93052 2.13468 1.94274 2.20537 0.01661 -3.09700 2.27247 -1.67682 -1.72111 0.61279 -1.24392 0.88473 2.95610 2.72315 -1.43139 0.63998 2.43772 -1.72560 0.36136 -1.57996 0.53990 2.62686 -2.88385 1.27326 -0.80617 1.06247 -1.06360 3.14015 -1.07421 1.01028 3.10747 1.10925 -3.08945 -0.99226 -3.13304 -1.04855 1.04864 -2.75558 0.41538 1.38991 -1.72232 -0.67346 2.49750 3.11257 -1.11927 1.07360 0.96463 3.01597 -1.07435 -1.10245 0.94889 -3.14143 3.06711 -1.16855 1.02294 0.92602 2.97355 -1.11815 -1.14549 0.90204 3.09352</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">0.000143 0.000024 0.009930 0.002548</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.892425e-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="26">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">1 2 3 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">11 12 13 27 13 6 8 9 7 19 10 13 14 11 15 16 12 17 18 20 21 22 23 24 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">1.8911 1.8952 1.3979 0.9964 1.2517 1.442 1.4877 1.4985 1.4696 1.0341 1.5505 1.5415 1.1025 1.5299 1.1119 1.1052 1.5332 1.1115 1.102 1.1056 1.1024 1.1028 1.0995 1.0988 1.099 1.1005</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-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|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="46">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">13 6 6 8 5 5 7 6 6 6 10 10 13 5 5 5 11 11 15 5 5 5 12 12 17 7 7 7 20 20 21 1 1 1 8 8 23 2 2 2 9 9 25 3 3 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">3 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="46">27 8 9 9 7 19 19 10 13 14 13 14 14 11 15 16 15 16 16 12 17 18 17 18 18 20 21 22 21 22 22 8 23 24 23 24 24 9 25 26 25 26 26 4 7 7</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="46">109.8783 110.4811 116.3551 113.3895 115.7559 113.6475 113.2671 109.6496 114.0331 107.7138 108.4534 109.4501 107.4531 109.4356 111.7457 108.1988 109.8899 109.6006 107.9245 108.6377 111.8663 108.8165 109.8771 109.3426 108.2659 111.0316 109.0685 110.6384 108.4373 108.4015 109.2169 109.4649 106.1276 105.9374 112.1738 111.3957 111.3957 109.574 106.019 105.3965 111.9226 112.8779 110.6103 122.3302 111.3022 126.3462</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="56">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">27 27 8 8 9 9 6 6 6 9 9 9 6 6 6 8 8 8 5 5 5 19 19 19 6 6 6 13 13 13 14 14 14 6 6 10 10 14 14 5 5 5 15 15 15 16 16 16 5 5 5 17 17 17 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="56">13 13 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="56">4 7 7 19 7 19 11 15 16 11 15 16 12 17 18 12 17 18 10 13 14 10 13 14 20 21 22 20 21 22 20 21 22 3 4 3 4 3 4 1 23 24 1 23 24 1 23 24 2 25 26 2 25 26 2 25</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="56">0.9692 -177.445 130.225 -96.1403 -98.6297 35.0049 -71.0985 50.8499 169.5302 156.2243 -81.8273 36.8531 139.5748 -98.9594 20.6142 -90.6535 30.8123 150.3859 -165.315 72.8666 -46.288 60.8777 -60.9407 179.9047 -61.4882 57.9457 178.0999 63.614 -176.9522 -56.7979 -179.4395 -60.0057 60.1485 -157.8351 23.8286 79.6892 -98.6472 -38.5328 143.1308 178.2503 -64.2214 61.4254 55.1943 172.7227 -61.6306 -63.2465 54.2818 -180.0714 175.6557 -67.0338 58.5342 52.9793 170.2898 -64.1422 -65.7149 51.5956</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-3.435839"
                                 y3="-2.554153"
                                 z3="-1.572498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-2.11946"
                                 y3="3.439302"
                                 z3="1.860288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.603755"
                                 y3="1.787283"
                                 z3="-1.257952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.079222"
                                 y3="1.550077"
                                 z3="0.906878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.834069"
                                 y3="0.057433"
                                 z3="0.079796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.363849"
                                 y3="-0.712571"
                                 z3="0.227078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.407259"
                                 y3="-0.205298"
                                 z3="-0.711289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.991579"
                                 y3="-0.904473"
                                 z3="-0.010575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.049528"
                                 y3="1.064941"
                                 z3="1.180407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.508645"
                                 y3="-1.257095"
                                 z3="-0.833765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.958177"
                                 y3="-1.551008"
                                 z3="-1.395341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.814471"
                                 y3="2.236608"
                                 z3="0.566485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.038125"
                                 y3="1.102672"
                                 z3="-0.21616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.936281"
                                 y3="-0.01364"
                                 z3="-1.717247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.974851"
                                 y3="-1.688272"
                                 z3="0.779508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.937284"
                                 y3="-0.332238"
                                 z3="0.123003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.59279"
                                 y3="0.653863"
                                 z3="2.058606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.066461"
                                 y3="1.429565"
                                 z3="1.573787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.730106"
                                 y3="-0.731036"
                                 z3="1.195977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.033584"
                                 y3="-1.435638"
                                 z3="0.113229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.08717"
                                 y3="-2.222808"
                                 z3="-1.151016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.256146"
                                 y3="-0.959968"
                                 z3="-1.581898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.955694"
                                 y3="-0.800087"
                                 z3="-2.206831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.079653"
                                 y3="-2.212719"
                                 z3="-1.521933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.23396"
                                 y3="2.734219"
                                 z3="-0.233851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.792841"
                                 y3="1.935769"
                                 z3="0.14806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.031115"
                                 y3="2.642074"
                                 z3="-0.975549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                        </bondArray>
                        <formula concise="C7H14Cl2N2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">214.9930999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H14Cl2N2O2/c1-6(7(12)13)10-11(4-2-8)5-3-9/h6,10,12H,2-5H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,12,8,9,7,13,1,2,6,5,3,4/E:(2,3)(4,5)(8,9)/CRV:7.3,13.1/rA:27ClClOO1NNCCCCCCC3HHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s5;s7;s1s8;s2s9;s3s4s7;s7;s8;s8;s9;s9;s6;s10;s10;s10;s11;s11;s12;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 7.031243 0.000000 7.444710 5.895875 0.000000 7.308071 4.701818 2.240065 0.000000 4.039760 4.032297 4.074381 3.376287 0.000000 4.589938 5.106099 3.670390 2.919625 1.431644 0.000000 5.451092 5.686287 2.387639 2.480190 2.391316 1.492167 0.000000 2.692013 4.731264 5.469789 4.841276 1.507733 2.375152 3.540049 0.000000 5.135251 2.691576 4.451275 3.177932 1.507594 2.462929 3.350794 2.486863 0.000000 6.129027 7.122740 3.075259 3.330834 3.706253 2.453985 1.527851 4.588464 4.702056 0.000000 1.794762 5.960564 5.654581 5.587265 2.454940 2.954154 3.688499 1.528627 3.781972 4.511569 0.000000 5.491400 1.792601 4.801165 3.968380 2.438618 3.682110 4.239712 3.198555 1.528019 5.732015 4.267956 0.000000 6.721332 5.201633 1.368927 1.209576 3.070767 2.508937 1.534252 4.506596 3.389015 2.484215 4.939931 4.091557 0.000000 5.058714 5.836019 2.496947 3.261527 2.523599 2.143964 1.127167 3.504094 3.674666 2.190673 3.293176 4.224415 2.171054 0.000000 2.901063 5.242234 6.098718 5.190244 2.199651 2.593586 3.982506 1.113037 2.932085 4.784381 2.179240 3.933927 4.988457 4.184838 0.000000 2.839047 4.232199 6.091184 5.415063 2.139445 3.324600 4.425744 1.113397 2.575623 5.606149 2.179316 2.838372 5.189286 4.300294 1.787765 0.000000 5.183928 2.841722 5.467649 3.951373 2.201607 3.008334 4.172621 2.620869 1.111464 5.370227 4.113966 2.186470 4.308078 4.593346 2.695860 2.554725 0.000000 6.092768 2.887201 3.908550 2.250166 2.168865 2.566620 3.172728 3.415262 1.119875 4.432338 4.612822 2.172905 2.782095 3.730849 3.740821 3.667472 1.779450 0.000000 5.323843 5.094414 3.984251 2.665927 2.077062 1.035978 2.091076 2.982183 2.528413 2.749508 3.822846 3.959551 2.658483 3.007331 2.899403 3.841883 2.838648 2.333550 0.000000 6.778362 7.305554 3.528755 3.233447 4.145976 2.768262 2.199659 5.054674 4.905463 1.097377 5.216011 6.098727 2.746353 3.125924 5.058871 6.071973 5.436345 4.466867 2.640988 0.000000 5.548970 7.669627 4.044642 4.297633 3.904873 2.673910 2.173933 4.435629 5.107220 1.100405 4.108022 6.169198 3.454733 2.554523 4.529091 5.517474 5.667364 5.040090 3.094412 1.764554 0.000000 6.879257 7.752378 2.842172 3.725518 4.530584 3.420377 2.178502 5.478207 5.501765 1.098520 5.251028 6.367480 2.757408 2.509109 5.785326 6.454402 6.274544 5.167972 3.761632 1.774613 1.773959 0.000000 2.381167 5.877133 5.327610 5.612397 2.687387 3.363310 3.728253 2.199028 3.971504 4.693026 1.105624 4.114941 4.851170 3.036727 3.115680 2.571095 4.521020 4.778454 4.335596 5.538908 4.414026 5.251607 0.000000 2.381333 6.668280 5.444006 5.480534 2.789164 2.719041 3.297213 2.197116 4.248129 3.776596 1.107109 4.969704 4.734702 2.989663 2.524491 3.113329 4.615286 4.886335 3.585756 4.494033 3.188487 4.513550 1.797794 0.000000 5.882782 2.380477 4.083323 3.698734 2.724605 3.826985 3.980546 3.723428 2.195593 5.504323 4.498524 1.106864 3.656337 3.802780 4.597199 3.525878 3.116408 2.516492 4.232016 5.976630 6.036821 5.968693 4.111553 5.114212 0.000000 4.851099 2.376085 5.578724 4.945863 2.714700 4.121243 4.792023 2.955361 2.205271 6.266108 3.903379 1.105799 4.915785 4.602816 3.768489 2.272740 2.594916 3.118026 4.541050 6.731629 6.541855 6.925914 3.705568 4.788929 1.792621 0.000000 8.317368 5.933462 0.996522 2.375308 4.767994 4.451321 3.288506 6.223875 4.877206 3.936572 6.530788 5.101174 1.983043 3.462840 6.847760 6.758338 5.877038 4.190975 4.624720 4.220566 4.958719 3.659645 6.183267 6.384823 4.330066 5.973259 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5013439 0.3779158 0.2322188</array>
                  </module>
               </module>
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                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
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                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
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                     <array dataType="xsd:string"
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                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                  </module>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.6066 -3.9309 -10.3772</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.1925 -3.1322 0.9397 -0.6066 -3.9309 -10.3772</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">207.1421 -78.7945 18.9111 106.5086 -2.1119 6.7311 56.6344 -40.1486 -14.1138 14.2993</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2764.7028 -2297.6695 -883.3455 -137.5725 -23.3195 -49.1889 -589.3226 37.5973 -501.4980 -856.7298 -657.5131 -556.8067 -250.0532 -10.0095 -62.5786</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"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
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                                 x3="-2.182622"
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                                 z3="1.913832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
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                                 x3="2.649198"
                                 y3="1.791225"
                                 z3="-1.358433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
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                                 z3="0.885969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="N"
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                                 x3="-0.875929"
                                 y3="0.022179"
                                 z3="0.145825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.376531"
                                 y3="-0.690543"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.426956"
                                 y3="-0.203179"
                                 z3="-0.706779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 x3="-2.010489"
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                           </atom>
                           <atom elementType="C"
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                                 x3="-1.098333"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 x3="2.554584"
                                 y3="-1.261939"
                                 z3="-0.814832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 x3="-1.767012"
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                                 z3="0.569913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 x3="2.055374"
                                 y3="1.136663"
                                 z3="-0.275316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.970738"
                                 y3="-0.050205"
                                 z3="-1.698714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
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                                 x3="-1.966996"
                                 y3="-1.741151"
                                 z3="0.758573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
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                                 x3="-2.951429"
                                 y3="-0.370152"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.730612"
                                 y3="0.668129"
                                 z3="2.036338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
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                                 x3="-0.122638"
                                 y3="1.349935"
                                 z3="1.627354">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.714496"
                                 y3="-0.865253"
                                 z3="1.159789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.024311"
                                 y3="-1.443208"
                                 z3="0.169496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.124492"
                                 y3="-2.210605"
                                 z3="-1.175913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.336129"
                                 y3="-0.927132"
                                 z3="-1.517157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.164609"
                                 y3="-0.770276"
                                 z3="-2.183739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.06871"
                                 y3="-2.091873"
                                 z3="-1.591961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.097463"
                                 y3="2.790975"
                                 z3="-0.13503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.726797"
                                 y3="2.038515"
                                 z3="0.087832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.083726"
                                 y3="2.63275"
                                 z3="-1.048907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                        </bondArray>
                        <formula concise="C7H14Cl2N2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">214.9930999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H14Cl2N2O2/c1-6(7(12)13)10-11(4-2-8)5-3-9/h6,10,12H,2-5H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,12,8,9,7,13,1,2,6,5,3,4/E:(2,3)(4,5)(8,9)/CRV:7.3,13.1/rA:27ClClOO1NNCCCCCCC3HHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s5;s7;s1s8;s2s9;s3s4s7;s7;s8;s8;s9;s9;s6;s10;s10;s10;s11;s11;s12;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 7.327989 0.000000 7.587566 6.094448 0.000000 7.441084 4.800451 2.322178 0.000000 4.146976 4.155526 4.221237 3.436027 0.000000 4.668659 5.240460 3.707724 2.940661 1.442001 0.000000 5.542940 5.828543 2.428205 2.496008 2.465967 1.469645 0.000000 2.800891 4.872362 5.564081 4.894702 1.487706 2.407051 3.583710 0.000000 5.269070 2.808826 4.601449 3.244922 1.498537 2.498712 3.410022 2.495782 0.000000 6.195265 7.281982 3.102622 3.364737 3.786850 2.469127 1.550546 4.649216 4.775605 0.000000 1.891099 6.070149 5.708814 5.630104 2.463435 2.983318 3.735453 1.529889 3.784393 4.595007 0.000000 5.732079 1.895212 4.843435 3.922373 2.462688 3.680779 4.241469 3.266827 1.533199 5.755724 4.296351 0.000000 6.842743 5.345095 1.397934 1.251692 3.164170 2.526141 1.541507 4.568862 3.486176 2.508700 4.978712 4.077845 0.000000 5.157252 5.995416 2.514734 3.263755 2.611080 2.088372 1.102485 3.542165 3.735462 2.181310 3.326333 4.250268 2.147360 0.000000 2.930403 5.418650 6.186165 5.254282 2.162225 2.628676 4.003938 1.111876 2.962623 4.811437 2.175838 4.029034 5.052741 4.186626 0.000000 2.999462 4.363887 6.190842 5.457262 2.112272 3.343636 4.465351 1.105179 2.564580 5.661308 2.167112 2.931042 5.246238 4.349588 1.792780 0.000000 5.265326 2.918217 5.654074 4.092273 2.172965 3.108840 4.272482 2.602814 1.111509 5.497020 4.093093 2.178302 4.460600 4.665181 2.737369 2.472044 0.000000 6.169969 3.026449 4.097894 2.341351 2.127279 2.540724 3.203370 3.377130 1.102009 4.466953 4.582494 2.164340 2.899892 3.770755 3.702870 3.623679 1.793797 0.000000 5.301114 5.333225 4.140216 2.835758 2.084493 1.034141 2.104760 2.962080 2.641471 2.728078 3.790211 4.048329 2.804487 2.983455 2.849310 3.833460 3.016314 2.413808 0.000000 6.793242 7.421067 3.596781 3.267486 4.166508 2.752829 2.203877 5.063809 4.931320 1.105624 5.261017 6.080145 2.791493 3.106096 5.034771 6.071339 5.527398 4.453120 2.578751 0.000000 5.571736 7.827216 4.040208 4.335384 3.966717 2.693339 2.176329 4.485977 5.170802 1.102419 4.181113 6.192230 3.466996 2.504356 4.550044 5.560697 5.785110 5.058196 3.041968 1.791285 0.000000 6.989906 7.890487 2.808297 3.707324 4.626893 3.428930 2.196763 5.557801 5.569780 1.102801 5.365461 6.377612 2.727958 2.529238 5.827925 6.529696 6.390935 5.199621 3.747377 1.791191 1.797725 0.000000 2.437277 5.953355 5.514995 5.753586 2.777687 3.483856 3.924583 2.195268 3.996917 4.938261 1.099507 4.127429 5.008668 3.253329 3.104650 2.498994 4.479555 4.815534 4.413326 5.737199 4.635370 5.543200 0.000000 2.434099 6.733903 5.381062 5.452470 2.743406 2.693887 3.252547 2.185063 4.212714 3.797496 1.098821 4.925588 4.681549 2.887759 2.540657 3.091587 4.606548 4.806775 3.500935 4.502923 3.222380 4.556844 1.815989 0.000000 6.198046 2.439116 4.066163 3.546039 2.791808 3.795346 3.957846 3.832845 2.194724 5.497789 4.592046 1.099036 3.563258 3.846410 4.700508 3.676077 3.101966 2.476465 4.281093 5.916930 6.039888 5.949062 4.244822 5.095653 0.000000 5.141065 2.431158 5.572625 4.895765 2.737642 4.134074 4.786466 3.054067 2.207679 6.292914 3.937019 1.100535 4.879996 4.607196 3.913191 2.420027 2.582057 3.102566 4.628548 6.723414 6.571688 6.937588 3.655871 4.757212 1.808478 0.000000 8.464638 6.111537 0.996385 2.409211 4.890944 4.464123 3.302186 6.303851 5.007251 3.937433 6.575516 5.125986 1.973380 3.476380 6.921545 6.847473 6.046183 4.369068 4.767349 4.254582 4.939064 3.599406 6.357157 6.313453 4.282820 5.950417 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4820211 0.3604829 0.2220380</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= 166 166 166 166 166 MxSgAt= 27 MxSgA2= 27.</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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= 6555 NPrTT= 31688 LenC2= 5875 LenP2D= 18928.</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= 174 RedAO= T EigKep= 4.53D-03 NBF= 174</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174</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= 166 166 166 166 166 MxSgAt= 27 MxSgA2= 27.</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">-1454.07288552390</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.08087872742</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007993203523</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.25041544681</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.169536719394</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.09015867657</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.160256770243</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.30935614189</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.219197465318</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.32025319282</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010897050931</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.32062337139</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000370178567</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.32063867535</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015303959</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.32095487223</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000316196887</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.32095502500</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000152772</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.32095515694</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000131939</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.32095522296</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000066022</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.32095523192</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008951</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.32095523337</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001458</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.32095523341</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000037</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.32095523342</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000012</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">-1454.32095523</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.449758892623e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.506748005980e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.566835030016e+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=118699045.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      111520 IEndB=      111520 NGot=   939524096 MDV=   823504652</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   823504652 LenY=   823473935</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=  15225 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.18422674e+00 -4.35410699e-02 -4.04276481e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="27">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="27">17 17 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.028591526 -0.022128627 -0.006924779</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008908593 0.027709217 0.024754414</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010343138 0.008887212 -0.027634102</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001383760 0.015035808 0.066903977</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023020312 -0.004009195 0.020983930</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020384713 0.002239157 -0.016190002</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007185830 -0.005508829 0.000712551</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002397389 0.011252073 -0.003216677</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008544546 0.002949670 -0.004708355</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008292623 -0.008332887 -0.007458800</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023323875 0.012788511 -0.000919699</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003188192 -0.014765580 -0.021827133</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004716490 -0.014848442 -0.048677910</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004583205 -0.003143085 0.015887933</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003405956 0.001600728 -0.000308768</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004114405 -0.001555768 -0.002997313</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003282983 -0.002085435 -0.001703399</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007787743 -0.003817736 -0.007252196</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001642788 -0.001601316 0.001662362</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001548102 0.001254327 0.005751553</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003583045 -0.000315802 -0.000765515</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002866872 0.001996185 -0.001800562</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000812753 0.000089143 0.004448705</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002926496 0.003243488 0.003143205</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000335956 -0.003710275 0.003546943</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002482731 -0.000507069 0.001701466</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001297473 -0.002715472 0.002888168</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.066903977</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013759109</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">-1454.33705522146</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.33707743815</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022216688</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.33707736252</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000075637</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.33707756766</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000205142</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.33707757608</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008419</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.33707757880</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002724</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.33707757912</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000320</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.33707757916</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000038</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.33707757916</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1454.33707758</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.449238956612e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.470537388699e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.549037732518e+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=118699045.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      111520 IEndB=      111520 NGot=   939524096 MDV=   823504652</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   823504652 LenY=   823473935</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=  15225 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="174">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="174">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.449238956612D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1473.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-15T08:23:28.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="27">Cl Cl O O N N C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="27">-0.030938 -0.021312 -0.405533 -0.222209 -0.113252 -0.315049 -0.125018 -0.278513 -0.387384 -0.709358 -0.622623 -0.614638 0.161949 0.266384 0.230623 0.219132 0.235128 0.287360 0.274393 0.221698 0.247563 0.237844 0.262976 0.282146 0.275912 0.262316 0.380402</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="174">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="174">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   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="174">0.74383 1.22405 0.97391 1.01239 1.08022 0.92930 1.79117 1.79378 1.80253 0.22869 0.22850 0.22789 0.77097 0.80395 0.91420 0.74995 0.80694 0.99185 0.74383 1.22404 0.97390 1.01249 1.08054 0.92831 1.80192 1.79341 1.79209 0.22788 0.22860 0.22862 0.90738 0.79823 0.78252 0.96511 0.81361 0.76941 1.13237 0.85936 0.95472 0.88755 1.18831 1.08320 1.17271 0.42762 0.30054 0.40237 1.13254 0.85915 0.97612 0.85639 1.09647 1.20330 1.07616 0.39968 0.39846 0.24801 1.15943 0.83087 0.83121 0.76880 0.83833 0.97125 1.16837 0.03294 0.16761 0.33865 1.15938 0.83100 0.83590 0.76528 0.86368 1.16413 0.99496 0.08561 0.42429 0.19978 1.17437 0.81406 0.73974 0.54920 0.85268 0.84590 0.89856 0.03716 0.05950 0.15062 1.17437 0.81417 0.74017 0.59662 0.84806 0.88571 0.89089 0.11271 0.11973 0.09634 1.17434 0.81420 0.73523 0.62774 0.96614 0.82123 0.84678 0.20974 0.04389 0.13080 1.17424 0.81430 0.72577 0.70036 0.88974 0.88738 0.93254 0.16603 0.17516 0.22374 1.17449 0.81405 0.73704 0.77524 0.81598 0.84136 0.92097 0.17168 0.18508 0.14985 1.17452 0.81405 0.73960 0.76087 0.95163 0.80496 0.81352 0.24793 0.11723 0.14408 1.17475 0.81384 0.81667 0.25192 0.73551 0.86057 0.80853 0.16630 0.12722 0.06675 0.51089 0.22662 0.51029 0.26228 0.51396 0.26215 0.51208 0.25467 0.50798 0.20745 0.49829 0.22800 0.50863 0.27236 0.50781 0.24684 0.50755 0.25399 0.51028 0.22725 0.50937 0.20949 0.51050 0.21486 0.51195 0.22783 0.47126 0.14675</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="27">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="27">Cl Cl O O N N C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="27">-0.074113 -0.071905 -0.408748 -0.246282 -0.107463 -0.324002 -0.121795 -0.278778 -0.370104 -0.689260 -0.585737 -0.568376 0.177955 0.262488 0.227439 0.223886 0.233240 0.284569 0.273709 0.219005 0.245348 0.238463 0.262473 0.281133 0.274643 0.260216 0.381995</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.29022501e+00 -1.45172577e-01 -4.77640727e-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">3.2794 -0.3690 -1.2140</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.5163</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-95.7859 -103.7900 -97.4517</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.1637 -3.7149 -12.1870</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">3.2233 -4.7808 1.5575 -1.1637 -3.7149 -12.1870</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">211.2469 -79.0856 18.6142 113.8273 -0.5365 4.3165 57.4312 -40.4586 -15.1352 16.6718</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2807.4382 -2505.8557 -916.8822 -153.0012 -5.1485 -63.8287 -635.4980 61.4763 -531.2576 -910.2914 -669.0983 -598.0737 -268.8619 -5.9756 -67.5744</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">-1454.3370776</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.576E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.047E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">2.3964327,-3.5544143,1.1579816,-0.8652143,-2.7619174,-9.0607024</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C7H14Cl2N2O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.290225 -0.1451726 -0.4776407</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="-3.40379803"
                        y3="-2.77883367"
                        z3="-1.57510977">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000051777 0.000048559 0.000009141</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000017156 -0.000057056 -0.000039922</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000036304 0.000025441 -0.000058070</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000041219 0.000087807 0.000117255</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000052456 -0.000004279 0.000030314</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000022723 0.000077039 0.000012824</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000042387 -0.000051983 0.000053660</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000066779 0.000023942 0.000008483</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000040745 -0.000030343 -0.000074992</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000048877 -0.000019454 -0.000017940</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000050589 -0.000054731 -0.000037159</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000035691 0.000038553 0.000064493</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000062851 -0.000146614 -0.000105189</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000013236 0.000027700 -0.000025480</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000003987 -0.000017406 0.000018443</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000001611 -0.000002818 -0.000001398</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000007820 -0.000007634 0.000001971</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000008166 0.000003777 0.000022613</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000019284 -0.000020706 -0.000009294</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000004702 0.000014168 -0.000017242</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000017589 0.000015718 0.000001872</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000010864 0.000004003 0.000004444</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000006804 0.000030573 0.000004973</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000023938 -0.000004399 -0.000008128</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000012812 -0.000017498 -0.000001939</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000012505 0.000016545 0.000011900</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000002927 0.000021096 0.000034368</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-2.1826218"
                        y3="3.54852253"
                        z3="1.91383226"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.64919849"
                        y3="1.79122511"
                        z3="-1.35843259"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.08378536"
                        y3="1.60286182"
                        z3="0.88596938"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.87592887"
                        y3="0.0221786"
                        z3="0.14582455"/>
                  <atom elementType="N"
                        id="a6"
                        x3="0.37653059"
                        y3="-0.69054304"
                        z3="0.19817351"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.42695573"
                        y3="-0.20317884"
                        z3="-0.70677865"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.01048931"
                        y3="-0.92907264"
                        z3="0.00034781"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.09833287"
                        y3="1.05533909"
                        z3="1.20824135"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.55458366"
                        y3="-1.26193854"
                        z3="-0.81483164"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.99428384"
                        y3="-1.52936084"
                        z3="-1.40676002"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.76701201"
                        y3="2.27849201"
                        z3="0.56991309"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.05537368"
                        y3="1.13666297"
                        z3="-0.27531609"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.97073754"
                        y3="-0.05020532"
                        z3="-1.69871446"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.96699551"
                        y3="-1.74115095"
                        z3="0.75857348"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.95142917"
                        y3="-0.37015151"
                        z3="0.15416343"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.73061183"
                        y3="0.66812863"
                        z3="2.03633826"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.1226376"
                        y3="1.34993489"
                        z3="1.62735431"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.71449568"
                        y3="-0.86525306"
                        z3="1.15978895"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.02431111"
                        y3="-1.44320774"
                        z3="0.16949631"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.12449244"
                        y3="-2.21060549"
                        z3="-1.17591346"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.33612945"
                        y3="-0.92713207"
                        z3="-1.51715721"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.16460946"
                        y3="-0.77027597"
                        z3="-2.18373856"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.06870976"
                        y3="-2.09187343"
                        z3="-1.59196099"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.097463"
                        y3="2.79097495"
                        z3="-0.13503048"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.72679652"
                        y3="2.03851479"
                        z3="0.08783154"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.08372587"
                        y3="2.63274971"
                        z3="-1.0489073"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">214.9930999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C7H14Cl2N2O2/c1-6(7(12)13)10-11(4-2-8)5-3-9/h6,10,12H,2-5H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,12,8,9,7,13,1,2,6,5,3,4/E:(2,3)(4,5)(8,9)/CRV:7.3,13.1/rA:27ClClOO1NNCCCCCCC3HHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s5;s7;s1s8;s2s9;s3s4s7;s7;s8;s8;s9;s9;s6;s10;s10;s10;s11;s11;s12;s12;s3;/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-KIMIK2023</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000253210</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">15-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">75</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C7H14Cl2N2O2)]</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="-3.4038"
                        y3="-2.77883"
                        z3="-1.57511"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-2.18262"
                        y3="3.54852"
                        z3="1.91383"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.6492"
                        y3="1.79123"
                        z3="-1.35843"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.08379"
                        y3="1.60286"
                        z3="0.88597"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.87593"
                        y3="0.02218"
                        z3="0.14583"/>
                  <atom elementType="N"
                        id="a6"
                        x3="0.37653"
                        y3="-0.69054"
                        z3="0.19817"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.42696"
                        y3="-0.20318"
                        z3="-0.70678"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.01049"
                        y3="-0.92907"
                        z3="0.00035"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.09833"
                        y3="1.05534"
                        z3="1.20824"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.55458"
                        y3="-1.26194"
                        z3="-0.81483"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.99428"
                        y3="-1.52936"
                        z3="-1.40676"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.76701"
                        y3="2.27849"
                        z3="0.56991"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.05537"
                        y3="1.13666"
                        z3="-0.27532"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.97074"
                        y3="-0.05021"
                        z3="-1.69871"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.9670"
                        y3="-1.74115"
                        z3="0.75857"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.95143"
                        y3="-0.37015"
                        z3="0.15416"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.73061"
                        y3="0.66813"
                        z3="2.03634"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.12264"
                        y3="1.34994"
                        z3="1.62735"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.7145"
                        y3="-0.86525"
                        z3="1.15979"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.02431"
                        y3="-1.44321"
                        z3="0.1695"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.12449"
                        y3="-2.21061"
                        z3="-1.17591"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.33613"
                        y3="-0.92713"
                        z3="-1.51716"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.16461"
                        y3="-0.77028"
                        z3="-2.18374"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.06871"
                        y3="-2.09187"
                        z3="-1.59196"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.09746"
                        y3="2.79098"
                        z3="-0.13503"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.7268"
                        y3="2.03851"
                        z3="0.08783"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.08373"
                        y3="2.63275"
                        z3="-1.04891"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
               </bondArray>
               <formula concise="C7H14Cl2N2O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">214.9930999999999</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/C7H14Cl2N2O2/c1-6(7(12)13)10-11(4-2-8)5-3-9/h6,10,12H,2-5H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,12,8,9,7,13,1,2,6,5,3,4/E:(2,3)(4,5)(8,9)/CRV:7.3,13.1/rA:27ClClOO1NNCCCCCCC3HHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s5;s7;s1s8;s2s9;s3s4s7;s7;s8;s8;s9;s9;s6;s10;s10;s10;s11;s11;s12;s12;s3;/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-12674.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=000253210-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000253210</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">35 35 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">3 3 0 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000214 0.000066 0.041588 0.012993</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-5.166293e-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">1017.9235997584</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">174</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">392</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">174</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">60</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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="-3.403798"
                                 y3="-2.778834"
                                 z3="-1.57511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-2.182622"
                                 y3="3.548523"
                                 z3="1.913832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.649198"
                                 y3="1.791225"
                                 z3="-1.358433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.083785"
                                 y3="1.602862"
                                 z3="0.885969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.875929"
                                 y3="0.022179"
                                 z3="0.145825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.376531"
                                 y3="-0.690543"
                                 z3="0.198174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.426956"
                                 y3="-0.203179"
                                 z3="-0.706779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.010489"
                                 y3="-0.929073"
                                 z3="0.000348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.098333"
                                 y3="1.055339"
                                 z3="1.208241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.554584"
                                 y3="-1.261939"
                                 z3="-0.814832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.994284"
                                 y3="-1.529361"
                                 z3="-1.40676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.767012"
                                 y3="2.278492"
                                 z3="0.569913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.055374"
                                 y3="1.136663"
                                 z3="-0.275316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.970738"
                                 y3="-0.050205"
                                 z3="-1.698714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.966996"
                                 y3="-1.741151"
                                 z3="0.758573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.951429"
                                 y3="-0.370152"
                                 z3="0.154163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.730612"
                                 y3="0.668129"
                                 z3="2.036338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.122638"
                                 y3="1.349935"
                                 z3="1.627354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.714496"
                                 y3="-0.865253"
                                 z3="1.159789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.024311"
                                 y3="-1.443208"
                                 z3="0.169496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.124492"
                                 y3="-2.210605"
                                 z3="-1.175913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.336129"
                                 y3="-0.927132"
                                 z3="-1.517157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.164609"
                                 y3="-0.770276"
                                 z3="-2.183739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.06871"
                                 y3="-2.091873"
                                 z3="-1.591961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.097463"
                                 y3="2.790975"
                                 z3="-0.13503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.726797"
                                 y3="2.038515"
                                 z3="0.087832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.083726"
                                 y3="2.63275"
                                 z3="-1.048907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                        </bondArray>
                        <formula concise="C7H14Cl2N2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">214.9930999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H14Cl2N2O2/c1-6(7(12)13)10-11(4-2-8)5-3-9/h6,10,12H,2-5H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,12,8,9,7,13,1,2,6,5,3,4/E:(2,3)(4,5)(8,9)/CRV:7.3,13.1/rA:27ClClOO1NNCCCCCCC3HHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s5;s7;s1s8;s2s9;s3s4s7;s7;s8;s8;s9;s9;s6;s10;s10;s10;s11;s11;s12;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 7.327990 0.000000 7.587565 6.094448 0.000000 7.441084 4.800451 2.322178 0.000000 4.146976 4.155526 4.221236 3.436027 0.000000 4.668660 5.240461 3.707723 2.940661 1.442002 0.000000 5.542940 5.828544 2.428204 2.496008 2.465968 1.469645 0.000000 2.800892 4.872363 5.564080 4.894701 1.487706 2.407051 3.583710 0.000000 5.269070 2.808827 4.601449 3.244922 1.498536 2.498712 3.410023 2.495781 0.000000 6.195265 7.281983 3.102622 3.364738 3.786851 2.469127 1.550546 4.649216 4.775605 0.000000 1.891099 6.070149 5.708814 5.630104 2.463435 2.983319 3.735454 1.529889 3.784393 4.595007 0.000000 5.732080 1.895212 4.843435 3.922372 2.462687 3.680779 4.241470 3.266827 1.533198 5.755724 4.296351 0.000000 6.842744 5.345096 1.397934 1.251691 3.164170 2.526141 1.541508 4.568862 3.486176 2.508701 4.978713 4.077845 0.000000 5.157253 5.995416 2.514733 3.263754 2.611081 2.088372 1.102484 3.542165 3.735461 2.181310 3.326334 4.250267 2.147359 0.000000 2.930403 5.418650 6.186165 5.254282 2.162226 2.628677 4.003939 1.111876 2.962623 4.811438 2.175837 4.029034 5.052742 4.186626 0.000000 2.999462 4.363887 6.190842 5.457262 2.112272 3.343637 4.465351 1.105179 2.564580 5.661309 2.167112 2.931042 5.246239 4.349588 1.792779 0.000000 5.265326 2.918217 5.654074 4.092273 2.172964 3.108840 4.272482 2.602814 1.111509 5.497021 4.093093 2.178301 4.460601 4.665180 2.737369 2.472045 0.000000 6.169969 3.026449 4.097894 2.341351 2.127278 2.540723 3.203370 3.377130 1.102009 4.466954 4.582494 2.164339 2.899892 3.770755 3.702870 3.623679 1.793797 0.000000 5.301114 5.333225 4.140216 2.835758 2.084493 1.034141 2.104761 2.962080 2.641471 2.728078 3.790211 4.048329 2.804487 2.983455 2.849311 3.833460 3.016314 2.413808 0.000000 6.793242 7.421067 3.596781 3.267486 4.166508 2.752829 2.203877 5.063809 4.931320 1.105624 5.261017 6.080145 2.791493 3.106095 5.034772 6.071339 5.527399 4.453121 2.578751 0.000000 5.571735 7.827216 4.040207 4.335383 3.966717 2.693338 2.176328 4.485976 5.170801 1.102418 4.181112 6.192229 3.466995 2.504356 4.550044 5.560696 5.785110 5.058196 3.041967 1.791284 0.000000 6.989905 7.890487 2.808297 3.707324 4.626892 3.428929 2.196762 5.557801 5.569779 1.102800 5.365461 6.377612 2.727958 2.529237 5.827925 6.529695 6.390935 5.199620 3.747376 1.791190 1.797725 0.000000 2.437278 5.953355 5.514994 5.753585 2.777688 3.483857 3.924583 2.195269 3.996917 4.938261 1.099508 4.127429 5.008668 3.253329 3.104650 2.498994 4.479555 4.815534 4.413326 5.737198 4.635369 5.543199 0.000000 2.434098 6.733903 5.381062 5.452470 2.743407 2.693888 3.252547 2.185063 4.212713 3.797496 1.098820 4.925588 4.681549 2.887759 2.540656 3.091586 4.606547 4.806775 3.500935 4.502923 3.222380 4.556844 1.815989 0.000000 6.198047 2.439116 4.066163 3.546039 2.791807 3.795346 3.957846 3.832845 2.194723 5.497790 4.592046 1.099036 3.563258 3.846410 4.700508 3.676078 3.101966 2.476465 4.281093 5.916930 6.039887 5.949061 4.244822 5.095653 0.000000 5.141066 2.431157 5.572626 4.895765 2.737642 4.134075 4.786467 3.054068 2.207679 6.292915 3.937019 1.100535 4.879997 4.607197 3.913191 2.420028 2.582057 3.102566 4.628548 6.723415 6.571688 6.937588 3.655872 4.757212 1.808478 0.000000 8.464638 6.111537 0.996386 2.409211 4.890944 4.464123 3.302186 6.303852 5.007251 3.937434 6.575516 5.125986 1.973380 3.476380 6.921545 6.847474 6.046182 4.369068 4.767349 4.254582 4.939063 3.599406 6.357157 6.313453 4.282820 5.950417 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C7H14Cl2N2O2</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="4.457414"
                                 y3="0.250843"
                                 z3="0.257313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-2.073864"
                                 y3="3.566254"
                                 z3="0.033944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.57964"
                                 y3="-2.357355"
                                 z3="1.374595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.803939"
                                 y3="-1.137348"
                                 z3="-0.588511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.344948"
                                 y3="0.201325"
                                 z3="-0.274275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.126499"
                                 y3="-1.110386"
                                 z3="-0.832006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.573401"
                                 y3="-2.065843"
                                 z3="0.038107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.767295"
                                 y3="0.605922"
                                 z3="-0.437071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.626956"
                                 y3="1.267193"
                                 z3="-0.6804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.410033"
                                 y3="-3.500974"
                                 z3="-0.525721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.643602"
                                 y3="-0.224905"
                                 z3="0.502275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.950825"
                                 y3="2.128133"
                                 z3="0.546217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.078045"
                                 y3="-1.776058"
                                 z3="0.206384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.11197"
                                 y3="-2.009432"
                                 z3="1.037792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.113503"
                                 y3="0.481359"
                                 z3="-1.486305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.853879"
                                 y3="1.676109"
                                 z3="-0.175112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.223497"
                                 y3="1.906683"
                                 z3="-1.495094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.550047"
                                 y3="0.786936"
                                 z3="-1.043277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.239857"
                                 y3="-1.094243"
                                 z3="-1.798945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.855873"
                                 y3="-3.584284"
                                 z3="-1.534031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.663864"
                                 y3="-3.739229"
                                 z3="-0.59857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.900976"
                                 y3="-4.235935"
                                 z3="0.133805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.417283"
                                 y3="-0.031136"
                                 z3="1.560647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.578469"
                                 y3="-1.296505"
                                 z3="0.268101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.508073"
                                 y3="1.564498"
                                 z3="1.307577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.058357"
                                 y3="2.597178"
                                 z3="0.987438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.560019"
                                 y3="-2.192392"
                                 z3="1.441149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                        </bondArray>
                        <formula concise="C7H14Cl2N2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">214.9930999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H14Cl2N2O2/c1-6(7(12)13)10-11(4-2-8)5-3-9/h6,10,12H,2-5H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,12,8,9,7,13,1,2,6,5,3,4/E:(2,3)(4,5)(8,9)/CRV:7.3,13.1/rA:27ClClOO1NNCCCCCCC3HHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s5;s7;s1s8;s2s9;s3s4s7;s7;s8;s8;s9;s9;s6;s10;s10;s10;s11;s11;s12;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4820211 0.3604829 0.2220380</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= 6555 NPrTT= 31688 LenC2= 5875 LenP2D= 18928.</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= 174 RedAO= T EigKep= 4.53D-03 NBF= 174</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174</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= 166 166 166 166 166 MxSgAt= 27 MxSgA2= 27.</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">-1454.08683918719</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.05913582770</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.027703359488</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.24047178707</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.181335959372</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.04331707041</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.197154716654</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.31221248526</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.268895414845</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.33617491681</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.023962431547</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.33691704375</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000742126940</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.33697803500</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000060991251</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.33698446431</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006429313</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.33709099809</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000106533780</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.33709106066</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000062569</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.33709116925</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000108587</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.33709127024</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000100991</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.33709127169</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001449</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.33709127181</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000127</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.33709127186</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">-1454.33709127186</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1454.33709127</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.449238870719e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.470537145065e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.549037583315e+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=118699333.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      111808 IEndB=      111808 NGot=   939524096 MDV=   823504364</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   823504364 LenY=   823473647</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=  15225 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=    27.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     28 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=111111111111111111111111111</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= 939523648 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=118595571.</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= 15225 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 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 0 Test12= 8.14D-15 1.19D-09 XBig12= 1.39D+02 4.00D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 81 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 1 Test12= 8.14D-15 1.19D-09 XBig12= 2.52D+01 1.47D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 2 Test12= 8.14D-15 1.19D-09 XBig12= 1.07D-01 3.63D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 3 Test12= 8.14D-15 1.19D-09 XBig12= 6.15D-05 6.35D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">48 vectors produced by pass 4 Test12= 8.14D-15 1.19D-09 XBig12= 6.18D-09 6.23D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 5 Test12= 8.14D-15 1.19D-09 XBig12= 4.35D-13 6.45D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 8.14D-15 1.19D-09 XBig12= 2.44D-16 1.38D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 8.88D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 377 with 84 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 117.78 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">137.992 -7.167 126.689 -1.666 -5.543 88.661</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">208.175 -17.254 189.350 4.596 -22.162 159.008</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">PT1216.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-15T08:28:38.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="60">-100.68576 -100.68421 -18.82914 -18.78691 -14.04252 -14.03273 -10.05166 -9.96717 -9.95721 -9.95450 -9.94197 -9.93909 -9.91161 -9.16441 -9.16282 -6.99008 -6.98849 -6.97663 -6.97638 -6.97506 -6.97482 -1.03525 -0.95599 -0.91582 -0.79726 -0.77171 -0.75916 -0.70051 -0.68430 -0.62446 -0.62352 -0.56662 -0.55806 -0.55043 -0.48667 -0.47164 -0.44966 -0.44272 -0.42740 -0.42498 -0.41532 -0.41331 -0.38607 -0.37223 -0.36845 -0.36258 -0.35268 -0.34877 -0.34332 -0.33808 -0.33410 -0.32537 -0.29391 -0.25632 -0.25435 -0.25140 -0.25077 -0.24958 -0.21364 -0.19861</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="114">-0.07092 -0.03158 -0.02228 0.02075 0.04895 0.06570 0.07449 0.08550 0.09576 0.10192 0.11185 0.11925 0.12783 0.13083 0.14023 0.14768 0.15302 0.16372 0.16677 0.17591 0.17697 0.18084 0.19987 0.20162 0.20787 0.23113 0.24618 0.25631 0.26351 0.27074 0.27983 0.28608 0.29572 0.30536 0.32308 0.33100 0.35486 0.36016 0.36413 0.39333 0.40118 0.41346 0.41824 0.42918 0.43614 0.46563 0.47427 0.48984 0.56963 0.57526 0.59488 0.60503 0.61442 0.63865 0.66407 0.67434 0.69566 0.71428 0.71806 0.72216 0.74882 0.76573 0.79123 0.79857 0.80515 0.82764 0.84715 0.85995 0.87789 0.89483 0.89790 0.93581 0.96987 0.98481 0.98850 1.00900 1.04050 1.06509 1.07982 1.09099 1.09587 1.09637 1.12061 1.15597 1.16676 1.18769 1.25201 1.29593 1.38488 1.45071 1.49901 1.58966 1.70567 5.90607 5.90749 5.90984 5.91022 5.92550 5.92695 8.65116 8.68022 22.36577 22.47299 22.50154 22.57155 22.59496 22.61322 22.62466 31.45602 31.49944 41.43658 41.52255 217.52288 217.55653</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="27">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="27">Cl Cl O O N N C C C C C C C H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="27">-0.074109 -0.071919 -0.408745 -0.246323 -0.107485 -0.323950 -0.121930 -0.278782 -0.370154 -0.689365 -0.585741 -0.568373 0.178052 0.262567 0.227466 0.223889 0.233287 0.284572 0.273690 0.219019 0.245364 0.238475 0.262479 0.281144 0.274658 0.260217 0.381996</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="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="13">Cl Cl O O N N C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="13">-0.074109 -0.071919 -0.026749 -0.246323 -0.107485 -0.050259 0.140637 0.172574 0.147705 0.013493 -0.042118 -0.033499 0.178052</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-5.00361142e-01 -1.27914412e+00 1.65909067e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.37991891e+02 -7.16695686e+00 1.26688693e+02 -1.66553483e+00 -5.54296341e+00 8.86605275e+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">-8.1319 -7.1764 -0.0018 -0.0013 0.0012 3.8914 17.1871 29.7539 42.3388</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="75">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="75">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="75">15.3998 29.7120 42.3079 55.9450 58.5525 74.5332 83.7475 142.1182 192.0134 197.0693 208.0476 212.9951 233.5130 255.4543 305.1746 343.3294 373.9535 439.4210 486.0782 516.2155 584.7712 604.5581 615.0576 668.3960 687.3100 707.4435 769.9832 784.9816 790.6875 852.9161 918.1469 995.0687 999.8705 1032.7693 1051.7573 1064.3401 1069.3836 1074.8752 1091.8330 1102.3105 1185.3435 1196.8359 1215.0516 1244.3898 1248.0711 1252.9117 1265.7672 1288.0513 1293.7023 1334.3823 1361.1195 1367.1514 1384.0309 1450.4521 1453.1008 1459.1275 1466.0465 1473.1731 1482.0010 1486.6666 1652.5678 2946.2455 2951.1646 2994.0843 3054.3585 3059.6944 3060.1507 3065.8882 3083.3469 3095.1089 3114.1920 3148.8525 3156.1081 3364.7877 3500.1207</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="75">5.0211 8.3992 10.2232 7.3664 5.1993 2.3133 2.6968 5.3449 4.2161 4.0466 1.7498 1.7735 5.2924 2.5464 3.5928 3.0773 4.1348 3.5548 3.2148 3.8648 1.9433 1.3295 4.8530 5.9658 5.6086 3.6381 2.8691 1.1405 1.1499 3.0351 1.7524 1.5738 1.5806 2.7171 1.9705 2.4928 3.1463 2.0926 2.3804 2.1621 2.4549 1.8696 1.7396 1.4372 1.2100 1.2116 1.4726 1.1382 1.1949 1.4981 1.2811 1.3375 1.2214 1.0945 1.0928 1.0996 1.0677 1.0844 1.0766 1.1210 8.2999 1.0673 1.0679 1.0358 1.0945 1.0719 1.0714 1.0562 1.0936 1.0983 1.1012 1.1115 1.1120 1.0742 1.0641</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="75">0.0007 0.0044 0.0108 0.0136 0.0105 0.0076 0.0111 0.0636 0.0916 0.0926 0.0446 0.0474 0.1700 0.0979 0.1971 0.2137 0.3407 0.4044 0.4475 0.6068 0.3915 0.2863 1.0817 1.5703 1.5610 1.0728 1.0022 0.4141 0.4236 1.3009 0.8704 0.9182 0.9311 1.7075 1.2843 1.6638 2.1199 1.4245 1.6719 1.5478 2.0322 1.5779 1.5132 1.3112 1.1105 1.1206 1.3901 1.1126 1.1783 1.5716 1.3984 1.4730 1.3784 1.3567 1.3596 1.3794 1.3521 1.3866 1.3932 1.4598 13.3549 5.4583 5.4800 5.4707 6.0158 5.9121 5.9113 5.8496 6.1259 6.1990 6.2920 6.4934 6.5261 7.1655 7.6808</array>
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               <property>
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                         units="nonsi:debye">1.2903154 -0.1453155 -0.477563</array>
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                        x3="2.083785"
                        y3="1.602862"
                        z3="0.885969"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.875929"
                        y3="0.022179"
                        z3="0.145825"/>
                  <atom elementType="N"
                        id="a6"
                        x3="0.376531"
                        y3="-0.690543"
                        z3="0.198174"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.426956"
                        y3="-0.203179"
                        z3="-0.706779"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.010489"
                        y3="-0.929073"
                        z3="0.000348"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.098333"
                        y3="1.055339"
                        z3="1.208241"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.554584"
                        y3="-1.261939"
                        z3="-0.814832"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.994284"
                        y3="-1.529361"
                        z3="-1.40676"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.767012"
                        y3="2.278492"
                        z3="0.569913"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.055374"
                        y3="1.136663"
                        z3="-0.275316"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.970738"
                        y3="-0.050205"
                        z3="-1.698714"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.966996"
                        y3="-1.741151"
                        z3="0.758573"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.951429"
                        y3="-0.370152"
                        z3="0.154163"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.730612"
                        y3="0.668129"
                        z3="2.036338"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.122638"
                        y3="1.349935"
                        z3="1.627354"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.714496"
                        y3="-0.865253"
                        z3="1.159789"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.024311"
                        y3="-1.443208"
                        z3="0.169496"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.124492"
                        y3="-2.210605"
                        z3="-1.175913"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.336129"
                        y3="-0.927132"
                        z3="-1.517157"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.164609"
                        y3="-0.770276"
                        z3="-2.183739"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.06871"
                        y3="-2.091873"
                        z3="-1.591961"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.097463"
                        y3="2.790975"
                        z3="-0.13503"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.726797"
                        y3="2.038515"
                        z3="0.087832"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.083726"
                        y3="2.63275"
                        z3="-1.048907"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">214.9930999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C7H14Cl2N2O2/c1-6(7(12)13)10-11(4-2-8)5-3-9/h6,10,12H,2-5H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,12,8,9,7,13,1,2,6,5,3,4/E:(2,3)(4,5)(8,9)/CRV:7.3,13.1/rA:27ClClOO1NNCCCCCCC3HHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s5;s7;s1s8;s2s9;s3s4s7;s7;s8;s8;s9;s9;s6;s10;s10;s10;s11;s11;s12;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
