<?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-KIMIK2025</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000295506</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">22-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-5.3434"
                        y3="0.60566"
                        z3="-1.33984"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="5.03738"
                        y3="1.83687"
                        z3="0.54433"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.10623"
                        y3="-1.69474"
                        z3="-0.18153"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.56623"
                        y3="-0.03999"
                        z3="0.31892"/>
                  <atom elementType="N"
                        id="a5"
                        x3="2.57811"
                        y3="0.46684"
                        z3="-0.88197"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.18073"
                        y3="0.13703"
                        z3="0.24098"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.47231"
                        y3="-1.04156"
                        z3="0.70976"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.31457"
                        y3="-0.35142"
                        z3="-0.93483"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.29071"
                        y3="0.6363"
                        z3="1.39787"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.35191"
                        y3="-1.45469"
                        z3="-0.48786"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.31679"
                        y3="-0.45389"
                        z3="1.85766"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.12557"
                        y3="1.26024"
                        z3="-0.19638"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.77075"
                        y3="-0.51965"
                        z3="-0.23789"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.96819"
                        y3="0.06477"
                        z3="-1.20541"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.91016"
                        y3="0.13443"
                        z3="-0.00577"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.79317"
                        y3="-0.72498"
                        z3="0.61025"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.07467"
                        y3="-1.95358"
                        z3="1.08407"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.9638"
                        y3="-0.7349"
                        z3="-1.74808"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.75301"
                        y3="0.49174"
                        z3="-1.37752"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.73086"
                        y3="1.53886"
                        z3="1.0891"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.91977"
                        y3="0.94989"
                        z3="2.25328"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.92446"
                        y3="-2.36229"
                        z3="-0.21091"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.70816"
                        y3="-1.7633"
                        z3="-1.33586"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.64834"
                        y3="-0.05078"
                        z3="2.6450"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.87901"
                        y3="-1.28151"
                        z3="2.33464"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.59715"
                        y3="2.08102"
                        z3="-0.7138"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.68203"
                        y3="1.68806"
                        z3="0.65793"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.19736"
                        y3="0.85776"
                        z3="0.01039"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.4998"
                        y3="1.43563"
                        z3="-0.56163"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.95708"
                        y3="-0.98329"
                        z3="-1.60316"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.32303"
                        y3="0.7259"
                        z3="-2.03018"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.92781"
                        y3="-0.21447"
                        z3="-0.26121"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.54086"
                        y3="-0.46947"
                        z3="0.84773"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a29" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
               </bondArray>
               <formula concise="C10H18Cl2N2O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">235.0257999999999</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H18Cl2N2O/c11-5-6-13-10(15)14-9-3-1-8(7-12)2-4-9/h8-9,13-14H,1-7H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,10,11,15,14,12,6,7,13,2,1,5,4,3/E:(1,2)(3,4)/CRV:10.3,15.1/rA:33ClClO1NNCCCCCCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s6;s6;s7s8;s7s9;s1s6;s3s4s5;s5;s2s14;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s4;s5;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1875.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=000295506.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">000295506</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">35 35 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 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="33">34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">3 3 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 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="33">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="33">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">1 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 14 14 14 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">12 15 13 7 13 28 13 14 29 8 9 12 16 10 11 17 10 18 19 11 20 21 22 23 24 25 26 27 15 30 31 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="33">1.7942 1.7936 1.2233 1.4948 1.411 1.0184 1.4282 1.4828 1.0234 1.5399 1.5427 1.5315 1.12 1.5423 1.5415 1.1274 1.5309 1.109 1.1056 1.5325 1.1061 1.1072 1.1083 1.1085 1.1087 1.1084 1.1048 1.1057 1.5269 1.1211 1.115 1.1057 1.1089</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="63">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="63">7 7 13 13 13 14 8 8 8 9 9 12 4 4 4 10 10 11 6 6 6 10 10 18 6 6 6 11 11 20 7 7 7 8 8 22 7 7 7 9 9 24 1 1 1 6 6 26 3 3 4 5 5 5 15 15 30 2 2 2 14 14 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="63">4 4 4 5 5 5 6 6 6 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 14 14 14 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="63">13 28 28 14 29 29 9 12 16 12 16 16 10 11 17 11 17 17 10 18 19 18 19 19 11 20 21 20 21 21 8 22 23 22 23 23 9 24 25 24 25 25 6 26 27 26 27 27 4 5 5 15 30 31 30 31 31 14 32 33 32 33 33</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="63">117.9365 114.7211 119.294 116.1697 117.998 113.3731 110.5335 111.197 108.3714 109.4345 108.5001 108.7388 111.8813 108.6553 106.9632 111.5879 108.5311 109.084 111.06 109.8966 110.4593 109.4522 110.3111 105.512 111.1879 110.2905 110.0766 110.0337 109.3158 105.7923 113.0982 108.6603 109.7185 109.772 110.0271 105.2594 113.3252 109.703 108.2807 109.7296 109.7513 105.765 109.4621 107.2899 106.9767 112.552 111.9382 108.3672 122.85 121.9532 115.1964 113.242 108.7599 107.3923 109.1189 110.9647 107.1602 109.1495 107.7631 107.727 111.8328 111.9899 108.209</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="63">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="92">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="92">13 13 13 28 28 28 7 7 28 28 14 14 29 29 13 13 13 29 29 29 9 9 9 12 12 12 16 16 16 8 8 8 12 12 12 16 16 16 8 8 8 9 9 9 16 16 16 4 4 4 11 11 11 17 17 17 4 4 4 10 10 10 17 17 17 6 6 6 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 5 5 5 30 30 30 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="92">4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 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 14 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="92">7 7 7 7 7 7 13 13 13 13 13 13 13 13 14 14 14 14 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="92">10 11 17 10 11 17 3 5 3 5 3 4 3 4 15 30 31 15 30 31 10 18 19 10 18 19 10 18 19 11 20 21 11 20 21 11 20 21 1 26 27 1 26 27 1 26 27 8 22 23 8 22 23 8 22 23 9 24 25 9 24 25 9 24 25 7 22 23 7 22 23 7 22 23 7 24 25 7 24 25 7 24 25 2 32 33 2 32 33 2 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="92">-84.0327 152.3206 34.6905 64.6003 -59.0464 -176.6766 -14.2804 165.5159 -161.4507 18.3456 -13.3563 166.8455 -152.9867 27.215 -79.6543 41.834 157.4868 61.8076 -176.7041 -61.0514 57.1108 178.3678 -65.6181 178.8694 -59.8736 56.1405 -61.6674 59.5896 175.6037 -56.5892 65.757 -177.88 -179.381 -57.0348 59.3282 62.1107 -175.543 -59.1801 67.1733 -52.0401 -174.3905 -170.4304 70.3562 -51.9942 -52.0707 -171.2841 66.3655 -71.6633 166.1826 51.5917 50.3168 -71.8373 173.5718 170.5472 48.3932 -66.1977 73.9721 -49.046 -164.0213 -49.8498 -172.8678 72.1568 -169.755 67.2269 -47.7484 -54.5335 66.9965 -177.618 -176.0509 -54.5209 60.8646 68.2809 -170.189 -54.8035 53.5342 176.5376 -67.6484 -68.9605 54.0429 169.8569 175.2692 -61.7274 54.0866 -63.5053 177.3494 55.6929 175.2084 56.063 -65.5935 57.3539 -61.7915 176.552</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="92">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">198</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">198</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 9045 NPrTT= 43732 LenC2= 7814 LenP2D= 24898.</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= 202 RedAO= T EigKep= 1.67D-03 NBF= 202</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202</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 13 out of a maximum of 198</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="93">0.00122 0.00169 0.00355 0.00415 0.00439 0.00490 0.00567 0.00800 0.00942 0.01100 0.01480 0.01785 0.01993 0.03567 0.03687 0.03825 0.04047 0.04365 0.04476 0.04564 0.04721 0.04832 0.05259 0.05380 0.05437 0.05491 0.05515 0.05527 0.05607 0.05758 0.05988 0.06426 0.07139 0.08079 0.08120 0.08226 0.08262 0.08380 0.09122 0.09572 0.12197 0.12706 0.13436 0.15205 0.15327 0.15526 0.15886 0.15925 0.16006 0.16049 0.16105 0.18076 0.19911 0.21166 0.21796 0.22234 0.22378 0.22724 0.23305 0.25497 0.26576 0.26706 0.26818 0.27284 0.28052 0.28382 0.28756 0.29285 0.29730 0.30315 0.31119 0.31552 0.32068 0.32521 0.32715 0.32726 0.32744 0.32773 0.32780 0.32882 0.32948 0.33049 0.33060 0.33070 0.33179 0.33411 0.33860 0.35368 0.41040 0.43894 0.44651 0.45663 0.89277</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.60219462D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00112881 0.00000082</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000073 0.00000046</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="188">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="188">3.58778 3.59953 2.40686 2.79849 2.62709 1.92875 2.65069 2.76156 1.93040 2.92636 2.94093 2.89287 2.09832 2.93418 2.92435 2.08920 2.91804 2.08869 2.09903 2.93002 2.10172 2.09306 2.09645 2.08673 2.09196 2.09247 2.08328 2.08163 2.89194 2.09195 2.08995 2.07945 2.07729 2.11357 2.06776 2.09793 2.10317 2.11014 2.04802 1.92577 1.97531 1.89070 1.90356 1.87864 1.88704 1.95716 1.91443 1.85641 1.93116 1.88863 1.91414 1.94464 1.91276 1.90515 1.92293 1.91433 1.86212 1.94150 1.90616 1.92554 1.92922 1.90714 1.85229 1.96118 1.88760 1.89755 1.91067 1.93745 1.86633 1.97001 1.91817 1.88258 1.92685 1.89532 1.86738 1.94894 1.83042 1.82306 1.96269 1.96214 1.92731 2.14106 2.13423 2.00790 1.98158 1.85775 1.92713 1.88581 1.91553 1.89286 1.91912 1.83242 1.83649 1.96010 1.96189 1.94501 -1.35874 2.77142 0.70257 1.68798 -0.46504 -2.53389 0.00575 -3.13738 -3.03935 0.10071 -0.03636 3.10676 -2.94890 0.19422 -1.80442 0.26804 2.31907 1.11604 -3.09469 -1.04366 0.98349 3.11631 -1.13334 3.12193 -1.02843 1.00511 -1.06893 1.06389 3.09743 -0.96776 1.16640 -3.08725 3.13544 -1.01359 1.01595 1.09208 -3.05694 -1.02741 1.12317 -0.92908 -3.11745 -3.00927 1.22166 -0.96670 -0.97124 -3.02350 1.07132 -1.21547 2.95676 0.93623 0.92813 -1.18283 3.07982 3.02562 0.91466 -1.10587 1.24913 -0.91015 -2.94017 -0.91912 -3.07839 1.17477 -3.00129 1.12262 -0.90739 -0.97577 1.12188 -3.10496 -3.10271 -1.00506 1.05129 1.13570 -3.04983 -0.99349 0.95176 3.10624 -1.13479 -1.16900 0.98548 3.02763 3.08196 -1.04675 0.99541 -1.10516 -3.13869 0.93453 3.12176 1.08823 -1.12174 1.06085 -0.97268 3.10053</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="188">0.00002 0.00003 -0.00011 0.00001 0.00002 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="188">0.00001 0.00004 -0.00005 0.00004 0.00005 0.00000 -0.00003 0.00001 0.00000 -0.00003 0.00000 -0.00002 0.00001 0.00005 -0.00003 0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00003 0.00002 0.00002 0.00004 -0.00005 -0.00004 0.00003 0.00001 -0.00002 -0.00001 0.00003 0.00004 -0.00004 0.00001 0.00000 0.00000 -0.00003 0.00001 -0.00003 0.00002 0.00002 0.00000 -0.00002 0.00001 0.00002 -0.00004 0.00002 0.00002 -0.00003 0.00004 0.00000 0.00000 -0.00001 0.00002 -0.00005 0.00002 0.00002 -0.00003 -0.00002 0.00003 -0.00002 -0.00003 -0.00001 -0.00003 0.00004 0.00003 0.00000 0.00006 0.00000 -0.00006 -0.00008 0.00006 0.00001 0.00006 -0.00002 -0.00002 -0.00006 -0.00001 -0.00001 0.00004 0.00003 0.00001 -0.00069 -0.00070 -0.00066 -0.00078 -0.00079 -0.00074 0.00021 0.00029 0.00030 0.00038 0.00047 0.00039 0.00038 0.00030 -0.00044 -0.00037 -0.00036 -0.00034 -0.00027 -0.00026 0.00003 0.00004 0.00001 -0.00001 0.00001 -0.00002 0.00005 0.00007 0.00003 -0.00007 -0.00003 -0.00008 -0.00007 -0.00003 -0.00007 -0.00009 -0.00005 -0.00009 0.00010 0.00011 0.00006 0.00005 0.00006 0.00001 0.00005 0.00006 0.00001 -0.00012 -0.00013 -0.00007 -0.00013 -0.00014 -0.00009 -0.00016 -0.00017 -0.00012 0.00012 0.00012 0.00015 0.00009 0.00009 0.00012 0.00010 0.00010 0.00013 0.00006 0.00007 0.00002 0.00007 0.00009 0.00004 0.00009 0.00011 0.00006 0.00003 0.00006 0.00004 -0.00001 0.00002 0.00000 0.00000 0.00003 0.00001 -0.00001 0.00002 -0.00004 -0.00008 -0.00004 -0.00011 -0.00007 -0.00004 -0.00011</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="188">0.00006 0.00008 -0.00009 -0.00004 0.00001 -0.00001 0.00004 0.00004 0.00000 0.00002 0.00003 0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00003 0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00006 -0.00005 0.00002 0.00002 -0.00002 0.00005 -0.00002 -0.00001 0.00001 -0.00003 0.00000 -0.00007 0.00006 -0.00001 -0.00003 0.00004 0.00002 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00003 -0.00001 0.00001 0.00002 -0.00007 0.00007 -0.00001 0.00002 -0.00005 0.00005 -0.00004 -0.00003 0.00001 0.00004 0.00002 0.00000 0.00004 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00005 -0.00003 -0.00003 0.00008 0.00001 0.00007 -0.00002 -0.00012 -0.00003 -0.00003 -0.00002 0.00006 -0.00001 0.00002 -0.00067 -0.00062 -0.00067 -0.00093 -0.00089 -0.00094 -0.00045 -0.00042 -0.00019 -0.00016 -0.00006 -0.00009 -0.00019 -0.00021 -0.00043 -0.00031 -0.00039 -0.00031 -0.00018 -0.00027 -0.00011 -0.00010 -0.00010 -0.00008 -0.00007 -0.00006 -0.00010 -0.00009 -0.00009 0.00016 0.00014 0.00015 0.00014 0.00013 0.00014 0.00015 0.00014 0.00015 0.00000 0.00000 0.00003 0.00005 0.00005 0.00008 0.00003 0.00002 0.00005 0.00023 0.00020 0.00011 0.00023 0.00020 0.00012 0.00027 0.00024 0.00015 -0.00028 -0.00029 -0.00027 -0.00021 -0.00021 -0.00020 -0.00025 -0.00025 -0.00024 -0.00007 -0.00001 0.00003 -0.00009 -0.00003 0.00001 -0.00008 -0.00003 0.00001 -0.00001 -0.00004 -0.00001 0.00000 -0.00003 0.00000 -0.00002 -0.00005 -0.00002 0.00004 0.00006 -0.00001 -0.00009 -0.00007 -0.00014 0.00002 0.00003 -0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="188">0.00006 0.00012 -0.00014 0.00000 0.00005 -0.00001 0.00002 0.00005 0.00000 -0.00001 0.00003 -0.00001 0.00000 0.00005 -0.00006 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00004 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00003 -0.00004 0.00004 0.00007 -0.00006 0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00003 -0.00003 0.00002 0.00000 -0.00003 0.00004 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00002 0.00001 -0.00006 0.00001 0.00003 -0.00001 -0.00003 0.00007 -0.00001 0.00001 -0.00003 0.00000 -0.00002 -0.00001 -0.00002 0.00002 0.00005 -0.00002 0.00001 -0.00003 -0.00003 0.00003 0.00002 -0.00002 0.00004 0.00005 -0.00009 -0.00011 0.00014 0.00002 0.00013 -0.00004 -0.00014 -0.00009 -0.00004 -0.00003 0.00010 0.00002 0.00003 -0.00136 -0.00132 -0.00133 -0.00171 -0.00167 -0.00168 -0.00024 -0.00014 0.00011 0.00022 0.00041 0.00030 0.00019 0.00009 -0.00087 -0.00068 -0.00075 -0.00065 -0.00045 -0.00053 -0.00009 -0.00006 -0.00009 -0.00009 -0.00006 -0.00009 -0.00005 -0.00002 -0.00005 0.00008 0.00011 0.00008 0.00007 0.00010 0.00007 0.00006 0.00009 0.00006 0.00010 0.00010 0.00008 0.00011 0.00011 0.00009 0.00008 0.00009 0.00006 0.00011 0.00007 0.00004 0.00010 0.00006 0.00003 0.00010 0.00006 0.00003 -0.00015 -0.00016 -0.00012 -0.00011 -0.00012 -0.00008 -0.00014 -0.00015 -0.00010 -0.00001 0.00006 0.00005 -0.00002 0.00006 0.00004 0.00001 0.00008 0.00007 0.00003 0.00002 0.00003 -0.00001 -0.00002 0.00000 -0.00002 -0.00003 -0.00001 0.00003 0.00008 -0.00005 -0.00016 -0.00012 -0.00025 -0.00005 -0.00001 -0.00014</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="188">3.58784 3.59965 2.40672 2.79849 2.62714 1.92874 2.65070 2.76161 1.93040 2.92636 2.94096 2.89286 2.09832 2.93422 2.92429 2.08920 2.91802 2.08870 2.09903 2.92999 2.10173 2.09305 2.09645 2.08673 2.09196 2.09248 2.08327 2.08163 2.89191 2.09195 2.08996 2.07944 2.07729 2.11355 2.06779 2.09789 2.10321 2.11020 2.04795 1.92577 1.97531 1.89069 1.90355 1.87861 1.88706 1.95713 1.91446 1.85641 1.93113 1.88867 1.91413 1.94466 1.91274 1.90516 1.92295 1.91432 1.86210 1.94152 1.90618 1.92548 1.92923 1.90717 1.85228 1.96115 1.88766 1.89754 1.91068 1.93741 1.86633 1.97000 1.91816 1.88256 1.92687 1.89537 1.86736 1.94896 1.83039 1.82303 1.96273 1.96217 1.92729 2.14110 2.13428 2.00781 1.98147 1.85789 1.92715 1.88594 1.91549 1.89272 1.91903 1.83238 1.83645 1.96019 1.96191 1.94504 -1.36010 2.77010 0.70124 1.68627 -0.46672 -2.53557 0.00551 -3.13752 -3.03923 0.10093 -0.03596 3.10706 -2.94871 0.19431 -1.80529 0.26736 2.31831 1.11540 -3.09514 -1.04418 0.98340 3.11625 -1.13343 3.12185 -1.02850 1.00502 -1.06898 1.06387 3.09738 -0.96768 1.16652 -3.08717 3.13551 -1.01348 1.01601 1.09214 -3.05685 -1.02735 1.12327 -0.92898 -3.11737 -3.00916 1.22178 -0.96661 -0.97117 -3.02341 1.07138 -1.21535 2.95683 0.93627 0.92823 -1.18277 3.07985 3.02573 0.91473 -1.10584 1.24897 -0.91031 -2.94029 -0.91923 -3.07851 1.17470 -3.00143 1.12247 -0.90750 -0.97578 1.12194 -3.10491 -3.10272 -1.00500 1.05134 1.13571 -3.04975 -0.99342 0.95179 3.10626 -1.13476 -1.16901 0.98546 3.02763 3.08194 -1.04677 0.99539 -1.10512 -3.13861 0.93448 3.12159 1.08811 -1.12199 1.06080 -0.97269 3.10040</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">0.000107 0.000010 0.004876 0.001129</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">-4.239320e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="33">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">1 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 14 14 14 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">12 15 13 7 13 28 13 14 29 8 9 12 16 10 11 17 10 18 19 11 20 21 22 23 24 25 26 27 15 30 31 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="33">1.8986 1.9048 1.2737 1.4809 1.3902 1.0207 1.4027 1.4614 1.0215 1.5486 1.5563 1.5308 1.1104 1.5527 1.5475 1.1056 1.5442 1.1053 1.1108 1.5505 1.1122 1.1076 1.1094 1.1042 1.107 1.1073 1.1024 1.1016 1.5304 1.107 1.106 1.1004 1.0993</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">-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|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="63">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="63">7 7 13 13 13 14 8 8 8 9 9 12 4 4 4 10 10 11 6 6 6 10 10 18 6 6 6 11 11 20 7 7 7 8 8 22 7 7 7 9 9 24 1 1 1 6 6 26 3 3 4 5 5 5 15 15 30 2 2 2 14 14 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="63">4 4 4 5 5 5 6 6 6 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 14 14 14 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="63">13 28 28 14 29 29 9 12 16 12 16 16 10 11 17 11 17 17 10 18 19 18 19 19 11 20 21 20 21 21 8 22 23 22 23 23 9 24 25 24 25 25 6 26 27 26 27 27 4 5 5 15 30 31 30 31 31 14 32 33 32 33 33</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="63">121.0988 118.474 120.2026 120.5025 120.902 117.3428 110.3383 113.1767 108.329 109.066 107.6381 108.1193 112.137 109.6889 106.3646 110.6475 108.2106 109.6721 111.4196 109.5929 109.1573 110.1759 109.6831 106.6918 111.2395 109.215 110.3256 110.5364 109.2711 106.1285 112.3675 108.1513 108.7217 109.4731 111.0075 106.9326 112.8734 109.9029 107.8639 110.4003 108.5937 106.9929 111.6663 104.8753 104.4536 112.4541 112.4225 110.4268 122.6736 122.2823 115.044 113.5362 106.4413 110.4165 108.0488 109.7518 108.4531 109.9577 104.9897 105.2229 112.3052 112.4079 111.441</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="63">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="91">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="91">13 13 13 28 28 28 7 7 28 28 14 14 29 29 13 13 13 29 29 29 9 9 9 12 12 12 16 16 16 8 8 8 12 12 12 16 16 16 8 8 8 9 9 9 16 16 16 4 4 4 11 11 11 17 17 17 4 4 4 10 10 10 17 17 17 6 6 6 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 5 5 5 30 30 30 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="91">4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 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 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="91">7 7 7 7 7 7 13 13 13 13 13 13 13 13 14 14 14 14 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="91">10 11 17 10 11 17 3 5 3 5 3 4 3 4 15 30 31 15 30 31 10 18 19 10 18 19 10 18 19 11 20 21 11 20 21 11 20 21 1 26 27 1 26 27 1 26 27 8 22 23 8 22 23 8 22 23 9 24 25 9 24 25 9 24 25 7 22 23 7 22 23 7 22 23 7 24 25 7 24 25 7 24 25 2 32 33 2 32 33 2 32</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="91">-77.8501 158.7906 40.2545 96.7142 -26.6451 -145.1812 0.3293 -179.7585 -174.1418 5.7704 -2.0835 178.004 -168.9596 11.1279 -103.3857 15.3573 132.8727 63.9445 -177.3124 -59.7971 56.3498 178.5512 -64.9355 178.8736 -58.9249 57.5883 -61.245 60.9564 177.4697 -55.4485 66.83 -176.8862 179.6472 -58.0743 58.2095 62.5715 -175.15 -58.8662 64.353 -53.2325 -178.6167 -172.4182 69.9962 -55.388 -55.6482 -173.2337 61.382 -69.6411 169.4099 53.6419 53.1778 -67.7711 176.4608 173.3554 52.4064 -63.3616 71.5696 -52.1478 -168.4592 -52.6615 -176.3789 67.3096 -171.961 64.3216 -51.9899 -55.9076 64.2789 -177.901 -177.772 -57.5855 60.2346 65.0708 -174.7427 -56.9226 54.532 177.9745 -65.0188 -66.9788 56.4636 173.4704 176.5833 -59.9742 57.0325 -63.3209 -179.8337 53.5446 178.8636 62.3509 -64.2708 60.782 -55.7307</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="91">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-5.343401"
                                 y3="0.605664"
                                 z3="-1.339842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="5.037376"
                                 y3="1.836874"
                                 z3="0.544334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.106225"
                                 y3="-1.694739"
                                 z3="-0.18153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.566229"
                                 y3="-0.03999"
                                 z3="0.318924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.578114"
                                 y3="0.466839"
                                 z3="-0.881974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.180735"
                                 y3="0.13703"
                                 z3="0.240984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.472309"
                                 y3="-1.041563"
                                 z3="0.70976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.314574"
                                 y3="-0.351422"
                                 z3="-0.93483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.290711"
                                 y3="0.636302"
                                 z3="1.397867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.351912"
                                 y3="-1.454685"
                                 z3="-0.487856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.316788"
                                 y3="-0.453886"
                                 z3="1.857659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.125566"
                                 y3="1.260237"
                                 z3="-0.196378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.770752"
                                 y3="-0.519649"
                                 z3="-0.237894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.968194"
                                 y3="0.064772"
                                 z3="-1.20541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.910161"
                                 y3="0.134433"
                                 z3="-0.005774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.793167"
                                 y3="-0.724977"
                                 z3="0.610253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.074666"
                                 y3="-1.953579"
                                 z3="1.084068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.963804"
                                 y3="-0.734904"
                                 z3="-1.748083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.753008"
                                 y3="0.491738"
                                 z3="-1.377518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.730855"
                                 y3="1.538855"
                                 z3="1.089105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.91977"
                                 y3="0.949892"
                                 z3="2.253279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.924463"
                                 y3="-2.362293"
                                 z3="-0.210908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.708157"
                                 y3="-1.763301"
                                 z3="-1.335858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.648342"
                                 y3="-0.05078"
                                 z3="2.645001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.879005"
                                 y3="-1.281505"
                                 z3="2.334643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.59715"
                                 y3="2.081021"
                                 z3="-0.713796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.682032"
                                 y3="1.688063"
                                 z3="0.657934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.197355"
                                 y3="0.857762"
                                 z3="0.010388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.4998"
                                 y3="1.435629"
                                 z3="-0.561629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.95708"
                                 y3="-0.983294"
                                 z3="-1.603156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.32303"
                                 y3="0.725904"
                                 z3="-2.030183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.927809"
                                 y3="-0.214474"
                                 z3="-0.261206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.540858"
                                 y3="-0.469471"
                                 z3="0.847728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                        </bondArray>
                        <formula concise="C10H18Cl2N2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">235.0257999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H18Cl2N2O/c11-5-6-13-10(15)14-9-3-1-8(7-12)2-4-9/h8-9,13-14H,1-7H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,10,11,15,14,12,6,7,13,2,1,5,4,3/E:(1,2)(3,4)/CRV:10.3,15.1/rA:33ClClO1NNCCCCCCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s6;s6;s7s8;s7s9;s1s6;s3s4s5;s5;s2s14;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s4;s5;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 10.621983 0.000000 7.882288 4.646592 0.000000 6.171880 4.854337 2.315218 0.000000 7.935951 3.155839 2.320716 2.397230 0.000000 2.719513 8.397550 5.611225 3.751953 5.876576 0.000000 5.535500 6.218472 2.805330 1.494812 3.756857 2.990720 0.000000 3.202162 7.812025 4.681391 3.157200 4.960921 1.539922 2.564159 0.000000 4.100598 7.474674 5.221235 3.127874 5.378833 1.542658 2.568133 2.533307 0.000000 4.571969 7.261045 3.479967 2.516251 4.392344 2.531671 1.542289 1.530913 2.968084 0.000000 5.249788 6.880974 4.173131 2.466732 4.850112 2.537148 1.541487 2.967165 1.532464 2.550348 0.000000 1.794184 9.210900 6.896907 4.895821 6.785193 1.531530 4.411990 2.534255 2.509503 3.892161 3.878984 0.000000 7.286411 4.103159 1.223338 1.411026 1.428227 5.017746 2.490334 4.147759 4.528512 3.269221 3.732100 6.159244 0.000000 9.328260 2.710184 2.758829 3.729334 1.482765 7.294139 4.960839 6.302349 6.802763 5.579172 6.130451 8.243557 2.471110 0.000000 10.350716 1.793630 3.352435 4.359541 2.513297 8.094658 5.555712 7.300411 7.353546 6.478523 6.526362 9.107586 3.215213 1.526853 0.000000 2.824305 9.194885 6.030770 4.422489 6.651345 1.120040 3.337398 2.170959 2.175038 2.774535 2.786030 2.168460 5.631936 8.009935 8.767325 0.000000 6.463785 6.267961 2.407482 2.118703 3.998874 3.959681 1.127414 3.514445 3.521500 2.180588 2.187159 5.441517 2.584656 4.947223 5.378621 4.085841 0.000000 2.761569 8.711378 5.392640 4.149284 5.736479 2.182594 3.513201 1.109026 3.497179 2.168975 3.974042 2.781738 4.974236 6.999041 8.111147 2.499938 4.328804 0.000000 3.592398 7.184165 4.593990 2.922244 4.359450 2.187183 2.889279 1.105553 2.830686 2.177370 3.398656 2.759477 3.839079 5.739693 6.812281 3.097399 3.921654 1.762951 0.000000 4.452091 6.796657 5.176275 2.891803 4.858146 2.187824 2.895928 2.830228 1.106063 3.404656 2.175579 2.732167 4.273127 6.317981 6.875628 3.099575 3.931543 3.839242 2.679771 0.000000 4.347758 8.186782 6.179239 4.107771 6.347431 2.185905 3.512607 3.496244 1.107151 3.969130 2.167178 2.747922 5.510580 7.758222 8.190001 2.503506 4.331725 4.341817 3.841084 1.765134 0.000000 4.666090 8.165206 4.085699 3.446355 5.359806 2.833556 2.168112 2.172522 3.422553 1.108272 2.879280 4.238843 4.129247 6.450045 7.279272 2.616709 2.416718 2.468103 3.088020 4.116609 4.246578 0.000000 5.205526 7.036159 3.042683 2.707797 3.997388 3.494471 2.181991 2.175960 3.966841 1.108500 3.504790 4.703071 2.982815 5.022661 6.077501 3.792460 2.550502 2.513061 2.485689 4.222628 5.013437 1.761733 0.000000 6.193018 6.348498 4.275455 2.624106 4.808066 3.496796 2.181237 3.960038 2.173661 3.504391 1.108703 4.677958 3.792484 6.012605 6.160996 3.805872 2.565131 5.012841 4.206575 2.473780 2.512802 3.889446 4.333999 0.000000 5.391223 7.795243 4.731168 3.403476 5.767950 2.844319 2.162547 3.426985 2.173715 2.876512 1.108402 4.232441 4.529801 6.966647 7.319509 2.635766 2.415047 4.259602 4.115872 3.086704 2.463523 2.765863 3.882730 1.767919 0.000000 2.370233 8.729120 6.860624 4.785282 6.384963 2.205472 4.641301 2.758738 2.872824 4.194444 4.270619 1.104822 5.983673 7.844831 8.755846 3.108883 5.743914 3.065993 2.523333 2.650934 3.246819 4.774287 4.848923 4.951925 4.852997 0.000000 2.366454 9.721211 7.630759 5.535823 7.521464 2.198509 5.017501 3.507314 2.715164 4.720106 4.165592 1.105685 6.878584 8.996307 9.739838 2.571987 6.005774 3.822564 3.762106 2.986238 2.489094 4.976390 5.628393 4.821065 4.414368 1.792492 0.000000 5.708472 4.966846 3.193099 1.018441 2.572381 3.461809 2.131902 2.943697 2.857379 2.827700 2.724970 4.346537 2.105821 4.040572 4.768019 4.334647 3.011890 3.952434 2.421605 2.312036 3.841291 3.862621 3.082580 2.912359 3.780198 4.052046 4.991706 0.000000 7.925292 2.797042 3.177826 2.586798 1.023381 5.882094 4.072633 5.148886 5.237131 4.816123 4.897914 6.637744 2.111736 2.109475 2.794982 6.755957 4.480661 5.997487 4.432040 4.542469 6.126287 5.841346 4.596039 4.733148 5.911442 6.132902 7.289017 2.441800 0.000000 9.438912 3.705685 2.439844 4.010247 2.127096 7.456835 4.997246 6.338735 7.117873 5.445319 6.330181 8.505388 2.618957 1.121057 2.170094 8.064257 4.820349 6.926856 5.901842 6.779536 8.117904 6.199398 4.737541 6.334535 7.046636 8.200450 9.321101 4.486485 3.009922 0.000000 9.691796 2.893559 3.767128 4.496493 2.104811 7.862027 5.798836 6.813092 7.449908 6.272058 6.950882 8.661820 3.358247 1.115013 2.189245 8.657344 5.909889 7.437169 6.115476 6.858598 8.417623 7.202631 5.656065 6.868415 7.845166 8.142387 9.446844 4.604618 2.446330 1.799341 0.000000 11.352368 2.376930 4.099029 5.395696 3.474190 9.129147 6.525976 8.270998 8.427361 7.388087 7.551893 10.161167 4.168309 2.193078 1.105707 9.773302 6.252482 9.030085 7.793577 7.971991 9.271356 8.140874 6.898535 7.191564 8.295983 9.808108 10.818188 5.836228 3.816325 2.505132 2.566886 0.000000 10.180371 2.378614 2.913433 4.032588 2.778652 7.769104 5.047590 7.084377 6.942314 6.122023 5.944091 8.898817 2.975665 2.197438 1.108851 8.341322 4.712250 7.945353 6.744508 6.589842 7.723415 6.819374 5.830455 5.507567 6.639650 8.670095 9.473789 4.618301 3.127557 2.571312 3.123899 1.793988 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0539463 0.1454451 0.1431041</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="62">-10.01970 -9.95343 -9.94932 -9.94507 -9.93718 -9.91630 -9.90642 -9.89976 -9.89661 -9.89351 -9.17619 -9.16715 -7.00141 -6.99249 -6.98838 -6.98784 -6.97909 -6.97889 -0.97692 -0.85261 -0.83517 -0.79876 -0.79010 -0.75185 -0.68813 -0.68278 -0.66199 -0.60557 -0.57497 -0.56066 -0.53865 -0.53285 -0.51255 -0.50073 -0.45078 -0.43426 -0.42500 -0.41387 -0.41046 -0.40813 -0.39933 -0.39292 -0.38656 -0.36846 -0.35965 -0.35680 -0.34324 -0.34299 -0.33347 -0.33073 -0.32327 -0.31111 -0.28978 -0.27922 -0.27345 -0.26481 -0.25883 -0.24918 -0.24897 -0.22962 -0.21052 -0.20640</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="135">0.00174 0.00471 0.00662 0.04091 0.07519 0.07762 0.08802 0.10097 0.10280 0.10795 0.11298 0.11811 0.12318 0.12856 0.12952 0.14344 0.14771 0.15753 0.16147 0.16787 0.17188 0.17438 0.17955 0.18770 0.18969 0.19887 0.20990 0.21880 0.22095 0.22543 0.23470 0.25027 0.25521 0.26067 0.26666 0.27137 0.28123 0.28785 0.31219 0.31301 0.32247 0.32972 0.33438 0.34550 0.35496 0.37004 0.37755 0.38044 0.38498 0.39454 0.41209 0.41669 0.44052 0.45970 0.46734 0.48554 0.48959 0.49753 0.51366 0.53746 0.54670 0.56412 0.57772 0.58490 0.59648 0.61436 0.64571 0.65694 0.68523 0.69687 0.70840 0.72170 0.73880 0.74984 0.76470 0.77899 0.78649 0.81570 0.81691 0.83161 0.87044 0.87339 0.89967 0.92103 0.93632 0.95287 0.95633 0.97520 0.99155 1.00153 1.02899 1.04750 1.06789 1.08279 1.09773 1.10445 1.10600 1.12231 1.13511 1.14932 1.17185 1.19347 1.19400 1.21462 1.24085 1.30585 1.39053 1.40877 1.43975 1.45651 1.53059 1.70605 5.89655 5.90431 5.90813 5.91825 5.91853 5.93480 8.65564 8.72223 22.38883 22.44622 22.48359 22.55522 22.59773 22.60444 22.62436 22.66907 22.67196 22.69314 31.47847 31.52570 41.56385 217.53494 217.60910</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="202">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202</array>
                     <array dataType="xsd:string"
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                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="202">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="202">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.0573 1.6098 0.8348</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.8142</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-116.8192 -107.8722 -106.1372</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.0711 -12.7438 -1.1651</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-6.5430 2.4040 4.1390 -2.0711 -12.7438 -1.1651</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">115.8657 -33.0614 25.6388 -29.1813 -55.2194 20.5591 6.6571 -20.4974 7.5115 -11.9821</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8383.2655 -800.4510 -710.7371 -309.3191 -499.0296 -102.5388 -15.7337 -181.1735 -3.3578 -1523.4506 -1448.2366 -247.4775 8.3475 -66.3696 -35.9456</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-5.333727"
                                 y3="0.729307"
                                 z3="-1.599724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="5.300788"
                                 y3="1.955966"
                                 z3="0.454801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.926141"
                                 y3="-1.791344"
                                 z3="-0.503163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.538928"
                                 y3="-0.138196"
                                 z3="0.396471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.61567"
                                 y3="0.449316"
                                 z3="-0.548545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.186394"
                                 y3="0.161515"
                                 z3="0.178114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.514237"
                                 y3="-1.099915"
                                 z3="0.795217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-2.284695"
                                 y3="-0.414458"
                                 z3="-0.941371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.318263"
                                 y3="0.654155"
                                 z3="1.372114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.38266"
                                 y3="-1.549869"
                                 z3="-0.410711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.398217"
                                 y3="-0.475992"
                                 z3="1.901585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.07913"
                                 y3="1.31014"
                                 z3="-0.298499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.702491"
                                 y3="-0.567195"
                                 z3="-0.231796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.897528"
                                 y3="0.127066"
                                 z3="-1.171886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="5.079732"
                                 y3="0.181577"
                                 z3="-0.20163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
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                                 y3="-0.652947"
                                 z3="0.552212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.009721"
                                 y3="-1.987961"
                                 z3="1.194095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.914421"
                                 y3="-0.784093"
                                 z3="-1.771117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.65478"
                                 y3="0.400335"
                                 z3="-1.35743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.71383"
                                 y3="1.529851"
                                 z3="1.048431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.965526"
                                 y3="1.014494"
                                 z3="2.195509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.013949"
                                 y3="-2.401383"
                                 z3="-0.083375">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.716396"
                                 y3="-1.930139"
                                 z3="-1.204971">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.76155"
                                 y3="-0.100915"
                                 z3="2.725874">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.032839"
                                 y3="-1.27966"
                                 z3="2.322845">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a26"
                                 x3="-3.506281"
                                 y3="2.110469"
                                 z3="-0.795138">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a27"
                                 x3="-4.697189"
                                 y3="1.726385"
                                 z3="0.51277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.357733"
                                 y3="0.8591"
                                 z3="0.51604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.498456"
                                 y3="1.394011"
                                 z3="-0.177982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.81069"
                                 y3="-0.910183"
                                 z3="-1.548778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.087955"
                                 y3="0.796918"
                                 z3="-2.031054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="6.034256"
                                 y3="-0.061353"
                                 z3="-0.692281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.91777"
                                 y3="-0.438496"
                                 z3="0.691474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                        </bondArray>
                        <formula concise="C10H18Cl2N2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">235.0257999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H18Cl2N2O/c11-5-6-13-10(15)14-9-3-1-8(7-12)2-4-9/h8-9,13-14H,1-7H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,10,11,15,14,12,6,7,13,2,1,5,4,3/E:(1,2)(3,4)/CRV:10.3,15.1/rA:33ClClO1NNCCCCCCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s6;s6;s7s8;s7s9;s1s6;s3s4s5;s5;s2s14;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s4;s5;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 10.900398 0.000000 7.762848 5.133056 0.000000 6.263021 5.202330 2.338076 0.000000 8.023483 3.238296 2.344795 2.356073 0.000000 2.845019 8.679221 5.515053 3.743732 5.854469 0.000000 5.684125 6.577903 2.849440 1.480898 3.741942 3.018682 0.000000 3.322382 8.068938 4.451851 3.136716 4.991392 1.548565 2.572957 0.000000 4.234441 7.783709 5.245197 3.121417 5.298546 1.556272 2.581488 2.548583 0.000000 4.713738 7.596609 3.318889 2.517313 4.472402 2.555192 1.552700 1.544158 2.985220 0.000000 5.403716 7.272158 4.308633 2.476288 4.792767 2.564048 1.547498 2.978594 1.550502 2.549542 0.000000 1.898569 9.432255 6.761980 4.889491 6.754546 1.530842 4.439937 2.570510 2.514342 3.932327 3.901016 0.000000 7.284264 4.448089 1.273656 1.390194 1.402683 4.959863 2.500486 4.052713 4.497854 3.242810 3.764840 6.079143 0.000000 9.260767 2.821369 2.830875 3.716221 1.461355 7.211493 4.983838 6.210174 6.736900 5.592126 6.152627 8.111075 2.486755 0.000000 10.521159 1.904790 3.732087 4.591174 2.502726 8.274868 5.824810 7.425447 7.578280 6.693588 6.842495 9.228640 3.459382 1.530351 0.000000 2.960924 9.508114 5.973255 4.413691 6.642781 1.110384 3.366305 2.170824 2.168444 2.789163 2.797067 2.152605 5.600181 7.967390 8.992207 0.000000 6.613728 6.640520 2.567490 2.082760 3.970904 3.983417 1.105560 3.507202 3.525901 2.169343 2.183777 5.461136 2.630059 5.018589 5.688580 4.126630 0.000000 2.858810 8.941605 5.104244 4.128104 5.796368 2.183494 3.527987 1.105289 3.507686 2.187101 3.985290 2.812643 4.871595 6.898691 8.203797 2.505040 4.335018 0.000000 3.701564 7.354189 4.284417 2.859815 4.346658 2.181919 2.861027 1.110759 2.820469 2.184862 3.384516 2.797598 3.670754 5.562124 6.836474 3.088612 3.871020 1.777836 0.000000 4.556011 7.052577 5.165962 2.877908 4.739458 2.190488 2.901518 2.839988 1.112184 3.423951 2.202474 2.730776 4.208068 6.195559 7.037967 3.088594 3.920057 3.840000 2.658469 0.000000 4.482577 8.499905 6.251716 4.104440 6.244918 2.201417 3.527089 3.513609 1.107597 3.984194 2.182750 2.747289 5.493990 7.695997 8.436006 2.499755 4.343922 4.355645 3.836485 1.774295 0.000000 4.808478 8.531208 4.009074 3.445206 5.456761 2.830450 2.171377 2.181131 3.398142 1.109392 2.833076 4.252841 4.147072 6.521002 7.550230 2.608125 2.428598 2.504985 3.098684 4.101909 4.215095 0.000000 5.343054 7.352765 2.737663 2.711367 4.146729 3.519777 2.175061 2.196892 3.985715 1.104247 3.497158 4.757004 2.942057 5.051878 6.249891 3.806250 2.507211 2.542687 2.516927 4.247849 5.029186 1.778677 0.000000 6.348612 6.792678 4.528566 2.668099 4.736052 3.527013 2.187831 3.983336 2.196851 3.510472 1.107015 4.705768 3.877722 6.078776 6.539928 3.810244 2.549932 5.032347 4.209808 2.525877 2.526447 3.840903 4.335856 0.000000 5.506210 8.230489 4.890978 3.409962 5.730870 2.829760 2.161506 3.386312 2.173705 2.822778 1.107288 4.214951 4.581101 7.025758 7.687448 2.607781 2.438815 4.217024 4.063217 3.101491 2.479770 2.654903 3.821208 1.779901 0.000000 2.427864 8.896667 6.694819 4.779136 6.348111 2.201811 4.667774 2.808721 2.868662 4.249191 4.290225 1.102422 5.883753 7.674126 8.820005 3.092643 5.754689 3.111482 2.582399 2.636047 3.230719 4.805255 4.927265 4.982097 4.835889 0.000000 2.421151 10.000781 7.568027 5.559416 7.499013 2.200753 5.056167 3.538059 2.747260 4.751079 4.202676 1.101550 6.838917 8.903091 9.923960 2.528702 6.034531 3.833653 3.809502 3.037431 2.517351 4.959197 5.671641 4.870945 4.405841 1.810084 0.000000 6.073386 5.063661 3.244000 1.020651 2.529732 3.627899 2.162409 3.275427 2.817059 3.113032 2.604912 4.533505 2.098083 3.989375 4.824040 4.463665 2.947309 4.317194 2.787573 2.241589 3.726769 4.076141 3.448984 2.656650 3.681531 4.267987 5.128784 0.000000 7.987883 2.927332 3.252656 2.552921 1.021521 5.827811 4.030274 5.170286 5.113802 4.876849 4.796413 6.579225 2.117259 2.133166 2.851936 6.702465 4.417480 6.048261 4.430335 4.389294 5.969304 5.897098 4.737083 4.614632 5.825400 6.078739 7.236361 2.313113 0.000000 9.290365 3.801254 2.328364 3.883862 2.068037 7.286280 4.922936 6.145600 6.967268 5.354930 6.263085 8.291097 2.509300 1.107011 2.148770 7.939905 4.809606 6.729967 5.623650 6.574160 7.977541 6.188497 4.653280 6.311334 7.019459 7.951753 9.142509 4.395082 2.985021 0.000000 9.431792 2.998972 3.702295 4.400331 2.118085 7.628913 5.724155 6.577652 7.255451 6.169323 6.869063 8.364594 3.284596 1.105954 2.170036 8.465081 5.898230 7.183344 5.795693 6.609170 8.225738 7.159317 5.585789 6.852165 7.793121 7.805468 9.193133 4.517313 2.513345 1.795455 0.000000 11.431519 2.433792 4.461529 5.602670 3.459505 9.264321 6.795147 8.330166 8.633554 7.570046 7.883002 10.213552 4.385443 2.197983 1.100395 9.971796 6.600397 9.042404 7.731549 8.099065 9.512773 8.403577 7.023283 7.607124 8.697889 9.785154 10.945869 5.876239 3.858039 2.529495 2.513370 0.000000 10.569132 2.436425 3.493880 4.399030 2.761435 8.142544 5.473111 7.385273 7.349649 6.491947 6.430977 9.218568 3.347687 2.198378 1.099253 8.763377 5.171306 8.217482 6.935421 6.926755 8.155958 7.245829 6.129056 6.042137 7.188873 8.925910 9.857286 4.744310 3.157074 2.542999 3.102741 1.817569 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9570527 0.1407268 0.1378718</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= 190 191 191 191 191 MxSgAt= 33 MxSgA2= 33.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 9045 NPrTT= 43732 LenC2= 7765 LenP2D= 24714.</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= 202 RedAO= T EigKep= 1.80D-03 NBF= 202</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202</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= 186 187 187 187 187 MxSgAt= 33 MxSgA2= 33.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1495.48241236227</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1495.45317222868</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.029240133590</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1495.71460345235</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.261431223670</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1495.61525526018</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.099348192176</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1495.79182781037</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.176572550193</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1495.80711909850</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015291288126</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1495.80732806623</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000208967731</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1495.80738561596</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000057549733</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1495.80739247217</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006856209</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1495.80742295112</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000030478946</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1495.80742308812</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000137005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1495.80742322293</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000134814</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1495.80742335382</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000130889</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1495.80742338975</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000035924</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1495.80742339047</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000721</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1495.80742339055</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000083</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1495.80742339054</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000014</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">-1495.80742339</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">1.490734241330e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.964241831344e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.759490267799e+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=214522820.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      143452 IEndB=      143452 NGot=   939524096 MDV=   729183889</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   729183889 LenY=   729142644</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=  20503 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">2.25541830e-02 6.33333192e-01 3.28417010e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="33">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="33">17 17 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 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">-0.028098759 -0.009018649 -0.024508107</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005206125 0.035642239 0.014191244</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017018835 -0.060454543 0.002300924</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002298043 -0.011567129 -0.006103706</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002848644 -0.009496978 0.007273258</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000890336 0.004418603 0.000689354</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011801495 -0.004839019 0.009466518</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004731655 -0.005086627 -0.004735454</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003989627 0.000641600 0.003454534</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003979892 -0.009069867 -0.005313114</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003269116 -0.005015485 0.009788617</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014913426 0.010556455 0.021232860</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017079507 0.062825218 -0.003712786</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006007342 -0.005753174 -0.015843301</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002152111 -0.034498700 -0.004235180</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002886895 0.005386542 -0.001617290</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003809651 0.013347342 -0.005544609</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000706869 0.000767749 0.001715663</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001594618 0.004134043 0.000640385</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001140752 0.002772892 -0.002377649</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000403719 0.000328026 0.000275763</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001618946 0.000649203 0.001604214</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001013052 0.000548554 0.002062386</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000920888 -0.001330687 -0.002133522</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002133940 0.000177147 -0.001524230</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001613846 -0.001936867 0.000831498</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001155713 -0.001512028 -0.000608199</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002228169 0.005145269 -0.001238260</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003390550 0.002266610 -0.000704651</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002277315 0.009432153 0.005546453</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000515919 -0.003288207 0.005587387</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002400118 0.001430849 -0.001204712</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000432945 0.002397468 -0.005256290</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.062825218</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012328278</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1495.82273461514</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1495.82306208552</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000327470380</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1495.82306185514</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000230380</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1495.82306367704</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001821902</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1495.82308179536</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018118316</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1495.82308122020</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000575155</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1495.82308214483</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000924626</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1495.82308223373</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000088901</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1495.82308224883</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015097</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1495.82308224903</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000201</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1495.82308224907</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000046</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1495.82308224906</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000013</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">-1495.82308225</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.490310563395e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.926607334092e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.740972536560e+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=214522820.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      143452 IEndB=      143452 NGot=   939524096 MDV=   729183889</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   729183889 LenY=   729142644</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=  20503 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="202">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202</array>
                     <array dataType="xsd:string" dictRef="x:label" size="202">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="202">-100.691662 -100.682160 -18.723097 -14.023056 -14.020203 -10.022103 -9.962169 -9.955701 -9.947978 -9.940903 -9.919322 -9.915064 -9.909499 -9.894710 -9.890519 -9.170351 -9.160869 -6.995774 -6.986439 -6.982847 -6.982345 -6.973142 -6.972896 -0.952567 -0.852030 -0.837739 -0.780184 -0.768797 -0.744770 -0.693463 -0.680138 -0.669753 -0.611774 -0.581819 -0.562538 -0.545347 -0.537996 -0.517899 -0.506004 -0.457055 -0.438424 -0.429511 -0.414711 -0.406482 -0.404032 -0.398593 -0.390811 -0.383892 -0.368307 -0.355796 -0.351053 -0.343693 -0.341214 -0.330651 -0.328464 -0.326017 -0.313105 -0.290125 -0.280153 -0.273692 -0.262672 -0.258035 -0.248731 -0.247253 -0.217682 -0.208198 -0.206455 -0.034886 -0.026579 0.008567 0.032403 0.073353 0.075722 0.087019 0.099119 0.099653 0.107745 0.112530 0.117541 0.121000 0.124841 0.127886 0.139065 0.149027 0.158511 0.160689 0.164926 0.171265 0.174785 0.178510 0.184430 0.188729 0.194300 0.207981 0.216517 0.221187 0.224662 0.233331 0.244141 0.248385 0.256115 0.264973 0.273108 0.281299 0.290288 0.308305 0.313899 0.318900 0.324467 0.333823 0.343616 0.356170 0.364546 0.371321 0.379658 0.387204 0.391486 0.402761 0.408245 0.436097 0.447305 0.461448 0.477219 0.483255 0.488756 0.499076 0.509384 0.522399 0.554619 0.585108 0.590641 0.601793 0.615223 0.648045 0.670026 0.681360 0.690643 0.705632 0.722349 0.733690 0.750707 0.760038 0.787870 0.789483 0.805042 0.814737 0.839280 0.851077 0.875620 0.888435 0.911783 0.944753 0.954966 0.976909 0.983149 0.993593 1.000972 1.038177 1.045167 1.072389 1.078498 1.088026 1.102257 1.112535 1.127215 1.130254 1.154647 1.175424 1.195606 1.196343 1.215553 1.232375 1.300104 1.343309 1.391378 1.427555 1.449482 1.525691 1.701251 5.897645 5.907947 5.910480 5.920226 5.922445 5.937681 8.634665 8.694584 22.376926 22.443629 22.476888 22.550961 22.592964 22.603552 22.620390 22.654322 22.666740 22.689726 31.473522 31.517630 41.564015 217.505219 217.572013</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="202">137.017173 137.017123 29.118150 22.046364 22.045792 15.960427 15.958012 15.957633 15.958542 15.960039 15.958585 15.957858 15.957200 15.957612 15.957082 21.398258 21.398300 20.480156 20.479950 20.496874 20.497654 20.497184 20.497554 2.310756 2.209251 1.835067 1.792094 2.450457 2.068561 1.906001 1.407593 2.010643 1.812527 1.706287 1.378191 1.643950 1.460920 1.413653 1.270177 1.162624 1.067191 1.109644 1.243878 1.172413 1.390319 1.202236 1.183336 1.453488 1.400315 1.662621 1.569929 1.596721 1.336511 1.528745 1.579609 1.611429 1.163763 1.182665 1.476519 1.401481 2.315851 2.305804 2.280408 2.278370 2.130642 2.203618 1.895504 2.409370 2.431221 2.252086 1.306179 1.274124 1.120758 1.274319 1.248986 1.168990 1.090705 1.330548 1.178723 1.500010 1.288218 1.204697 1.106566 1.353948 1.255077 1.349131 1.305120 1.462722 1.443740 1.435375 1.356843 1.309788 1.287471 1.343522 1.562054 1.574405 1.276774 1.424688 1.484327 1.383305 1.253438 1.519067 1.400397 1.315530 1.596517 1.646583 1.658753 1.770572 1.762411 1.863838 1.842889 1.687333 1.722398 1.756242 2.204512 2.510404 2.106968 2.000970 2.219487 2.389045 2.355364 2.407301 2.173194 2.102875 2.599545 2.282893 3.111353 2.010564 2.367765 2.322481 2.206328 2.708869 2.853633 2.805660 2.174348 2.446074 2.267896 3.087281 3.016814 2.881430 2.727231 2.395987 2.853321 2.449163 2.710403 2.911193 2.852922 2.904763 2.878723 2.989043 3.103031 3.072396 2.936067 3.095545 3.014712 3.227111 2.978566 2.935099 3.033389 2.890798 2.833409 2.703644 2.648230 2.716011 2.743253 2.711028 2.723459 2.755924 2.830924 2.832055 2.704007 2.693211 2.848429 2.859552 3.115965 3.650849 2.930129 3.652333 5.113721 16.522290 16.540379 16.522758 16.547882 16.544292 16.547421 34.750214 34.774534 57.396554 57.417453 57.407934 57.411740 57.381693 57.412666 57.402465 57.362540 57.386593 57.386834 80.072957 80.074615 105.845991 561.683647 561.746482</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.490310563395D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2706.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-22T17:20:29.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="33">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="33">Cl Cl O N N C C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="33">-0.024850 -0.029399 -0.268304 -0.413105 -0.380568 0.050731 -0.077519 -0.443897 -0.484767 -0.435015 -0.439379 -0.712721 0.272762 -0.378435 -0.595859 0.238469 0.259376 0.235629 0.189893 0.191984 0.216588 0.206805 0.235470 0.222040 0.206695 0.257765 0.270563 0.280941 0.284575 0.257844 0.245533 0.266390 0.293768</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="62">-10.02210 -9.96217 -9.95570 -9.94798 -9.94090 -9.91932 -9.91506 -9.90950 -9.89471 -9.89052 -9.17035 -9.16087 -6.99577 -6.98644 -6.98285 -6.98235 -6.97314 -6.97290 -0.95257 -0.85203 -0.83774 -0.78018 -0.76880 -0.74477 -0.69346 -0.68014 -0.66975 -0.61177 -0.58182 -0.56254 -0.54535 -0.53800 -0.51790 -0.50600 -0.45705 -0.43842 -0.42951 -0.41471 -0.40648 -0.40403 -0.39859 -0.39081 -0.38389 -0.36831 -0.35580 -0.35105 -0.34369 -0.34121 -0.33065 -0.32846 -0.32602 -0.31310 -0.29012 -0.28015 -0.27369 -0.26267 -0.25804 -0.24873 -0.24725 -0.21768 -0.20820 -0.20646</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="135">-0.03489 -0.02658 0.00857 0.03240 0.07335 0.07572 0.08702 0.09912 0.09965 0.10775 0.11253 0.11754 0.12100 0.12484 0.12789 0.13906 0.14903 0.15851 0.16069 0.16493 0.17127 0.17479 0.17851 0.18443 0.18873 0.19430 0.20798 0.21652 0.22119 0.22466 0.23333 0.24414 0.24838 0.25611 0.26497 0.27311 0.28130 0.29029 0.30831 0.31390 0.31890 0.32447 0.33382 0.34362 0.35617 0.36455 0.37132 0.37966 0.38720 0.39149 0.40276 0.40824 0.43610 0.44730 0.46145 0.47722 0.48326 0.48876 0.49908 0.50938 0.52240 0.55462 0.58511 0.59064 0.60179 0.61522 0.64805 0.67003 0.68136 0.69064 0.70563 0.72235 0.73369 0.75071 0.76004 0.78787 0.78948 0.80504 0.81474 0.83928 0.85108 0.87562 0.88844 0.91178 0.94475 0.95497 0.97691 0.98315 0.99359 1.00097 1.03818 1.04517 1.07239 1.07850 1.08803 1.10226 1.11254 1.12722 1.13025 1.15465 1.17542 1.19561 1.19634 1.21555 1.23237 1.30010 1.34331 1.39138 1.42755 1.44948 1.52569 1.70125 5.89765 5.90795 5.91048 5.92023 5.92245 5.93768 8.63467 8.69458 22.37693 22.44363 22.47689 22.55096 22.59296 22.60355 22.62039 22.65432 22.66674 22.68973 31.47352 31.51763 41.56401 217.50522 217.57201</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="202">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="202">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="202">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="202">0.74382 1.22405 0.97397 1.01218 1.08031 0.92793 1.79364 1.80061 1.79326 0.22854 0.22801 0.22860 0.80169 0.89013 0.79658 0.81117 0.94781 0.79549 0.74382 1.22405 0.97380 1.01277 1.07823 0.93192 1.80216 1.78480 1.80055 0.22794 0.22918 0.22814 0.90908 0.68986 0.88815 0.98759 0.62638 0.95178 1.13250 0.85924 0.96866 0.85850 1.25234 1.02643 1.10848 0.44641 0.24945 0.41688 1.15911 0.83121 0.81738 0.71726 0.99291 0.96449 1.16434 0.21380 0.14563 0.43123 1.15910 0.83126 0.81676 0.70524 0.99221 0.97508 1.15668 0.20554 0.15171 0.40960 1.17434 0.81416 0.72543 0.52616 0.87296 0.87773 0.86570 0.02848 0.04292 0.01965 1.17438 0.81415 0.73107 0.58528 0.83415 0.86448 0.88215 0.03652 0.06988 0.03318 1.17428 0.81422 0.72110 0.63767 0.88581 0.88953 0.88678 0.12600 0.14709 0.14530 1.17431 0.81421 0.72142 0.63949 0.88255 0.88231 0.88656 0.15657 0.14864 0.15504 1.17429 0.81419 0.72279 0.64067 0.89263 0.88191 0.88761 0.13906 0.14010 0.14585 1.17428 0.81418 0.72055 0.65852 0.89256 0.88348 0.88645 0.14390 0.15115 0.14915 1.17449 0.81402 0.73037 0.82736 0.83623 0.90893 0.82925 0.17887 0.17206 0.19270 1.17449 0.81448 0.79288 0.11566 0.84392 0.85813 0.79154 0.10030 0.04977 0.15221 1.17428 0.81432 0.73228 0.60537 0.78438 0.97775 0.88565 0.01745 0.23837 0.10989 1.17451 0.81409 0.73998 0.75557 0.94087 0.70471 0.92574 0.18016 0.10623 0.20470 0.51314 0.25452 0.51456 0.22634 0.51190 0.25746 0.51222 0.29490 0.51464 0.30377 0.51412 0.27187 0.51285 0.28904 0.51146 0.23598 0.51290 0.26678 0.51242 0.27630 0.51088 0.23350 0.51165 0.22378 0.49886 0.21573 0.49398 0.21366 0.50063 0.23241 0.51184 0.24705 0.50970 0.22512 0.50884 0.20884</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="33">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="33">Cl Cl O N N C C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="33">-0.077788 -0.090191 -0.318882 -0.437361 -0.403193 0.052484 -0.025234 -0.427797 -0.461087 -0.439113 -0.474225 -0.664276 0.306613 -0.339745 -0.546557 0.232338 0.259107 0.230648 0.192884 0.181585 0.214009 0.198104 0.252562 0.220324 0.211277 0.255623 0.264567 0.285405 0.292367 0.266957 0.241110 0.265173 0.282316</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">1.08676726e-01 7.30261252e-01 7.85184046e-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">0.2762 1.8561 1.9957</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.7394</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-120.4168 -109.7343 -105.7591</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.6791 -15.0321 -1.3840</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-8.4467 2.2358 6.2110 -2.6791 -15.0321 -1.3840</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">97.2756 -37.0020 38.6230 -35.5019 -73.5744 28.8111 11.0569 -20.9406 17.6602 -15.1010</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8773.7133 -897.8825 -755.4202 -403.8587 -620.5741 -139.9254 -5.4452 -227.6439 8.8143 -1609.5231 -1504.6268 -272.9018 20.2866 -71.2363 -37.4989</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">-1495.8230822</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.007E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.005E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-6.2799499,1.6622361,4.6177138,-1.9918495,-11.1760178,-1.0289853</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C10H18Cl2N2O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.1086767 0.7302613 0.785184</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-5.33372675"
                        y3="0.72930713"
                        z3="-1.59972385">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000010437 -0.000009427 -0.000017992</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000000493 0.000026749 0.000002759</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000008714 0.000100334 0.000043624</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000020098 0.000024023 0.000010885</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000011024 0.000014909 0.000024206</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000011000 -0.000000815 -0.000012082</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000001688 0.000004098 0.000024074</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000002756 -0.000004893 0.000009643</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000012796 0.000002396 0.000003666</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000010271 -0.000004212 -0.000005974</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000000175 0.000009010 -0.000016564</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000017151 0.000000320 0.000005391</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000023203 -0.000127364 -0.000046407</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000010273 -0.000016960 0.000013743</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000009114 -0.000025828 -0.000013619</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000001993 0.000000608 0.000000654</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000004473 0.000001993 0.000011840</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000000969 -0.000005953 0.000000778</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000001774 -0.000006708 -0.000003278</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000000457 0.000005799 -0.000008465</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000005128 0.000006506 -0.000013007</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000001720 -0.000001400 0.000005307</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000000559 -0.000003083 0.000007660</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000000063 0.000009533 0.000004249</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000004715 0.000004842 0.000003861</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000002614 -0.000002367 -0.000013676</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000002002 0.000003501 -0.000013122</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000006400 0.000002935 -0.000004836</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000004944 0.000003038 -0.000004432</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000007891 -0.000000995 -0.000011217</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000002071 -0.000015578 -0.000004655</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000002021 -0.000000201 0.000009667</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000001609 0.000005190 0.000007317</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="5.30078847"
                        y3="1.95596569"
                        z3="0.45480075"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.92614109"
                        y3="-1.79134372"
                        z3="-0.50316277"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.53892798"
                        y3="-0.13819638"
                        z3="0.39647104"/>
                  <atom elementType="N"
                        id="a5"
                        x3="2.61566973"
                        y3="0.44931584"
                        z3="-0.54854501"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.18639399"
                        y3="0.16151465"
                        z3="0.17811431"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.51423733"
                        y3="-1.0999148"
                        z3="0.79521675"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.28469487"
                        y3="-0.41445832"
                        z3="-0.94137098"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.31826323"
                        y3="0.65415462"
                        z3="1.37211433"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.38265986"
                        y3="-1.54986904"
                        z3="-0.41071106"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.3982172"
                        y3="-0.47599245"
                        z3="1.9015845"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.07913042"
                        y3="1.31013973"
                        z3="-0.29849863"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.7024913"
                        y3="-0.56719477"
                        z3="-0.23179563"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.89752767"
                        y3="0.12706596"
                        z3="-1.17188579"/>
                  <atom elementType="C"
                        id="a15"
                        x3="5.07973191"
                        y3="0.18157677"
                        z3="-0.20162999"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.84187574"
                        y3="-0.65294711"
                        z3="0.55221188"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.00972143"
                        y3="-1.9879608"
                        z3="1.19409451"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.91442122"
                        y3="-0.78409284"
                        z3="-1.77111662"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.65478023"
                        y3="0.40033503"
                        z3="-1.35742987"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.71383044"
                        y3="1.5298506"
                        z3="1.04843052"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.96552558"
                        y3="1.01449367"
                        z3="2.19550889"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.01394875"
                        y3="-2.40138319"
                        z3="-0.08337476"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.71639563"
                        y3="-1.93013918"
                        z3="-1.2049711"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.76154986"
                        y3="-0.10091482"
                        z3="2.72587447"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.03283904"
                        y3="-1.27965998"
                        z3="2.32284478"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.506281"
                        y3="2.11046888"
                        z3="-0.79513796"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.69718864"
                        y3="1.72638463"
                        z3="0.51276992"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.35773273"
                        y3="0.85910043"
                        z3="0.51603993"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.49845633"
                        y3="1.39401124"
                        z3="-0.17798179"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.81068987"
                        y3="-0.91018312"
                        z3="-1.5487777"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.08795515"
                        y3="0.79691774"
                        z3="-2.03105395"/>
                  <atom elementType="H"
                        id="a32"
                        x3="6.03425591"
                        y3="-0.06135286"
                        z3="-0.6922811"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.91777021"
                        y3="-0.43849622"
                        z3="0.69147398"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a29" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">235.0257999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H18Cl2N2O/c11-5-6-13-10(15)14-9-3-1-8(7-12)2-4-9/h8-9,13-14H,1-7H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,10,11,15,14,12,6,7,13,2,1,5,4,3/E:(1,2)(3,4)/CRV:10.3,15.1/rA:33ClClO1NNCCCCCCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s6;s6;s7s8;s7s9;s1s6;s3s4s5;s5;s2s14;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s4;s5;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2025</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000295506</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">22-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">93</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C10H18Cl2N2O)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-5.33373"
                        y3="0.72931"
                        z3="-1.59972"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="5.30079"
                        y3="1.95597"
                        z3="0.4548"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.92614"
                        y3="-1.79134"
                        z3="-0.50316"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.53893"
                        y3="-0.1382"
                        z3="0.39647"/>
                  <atom elementType="N"
                        id="a5"
                        x3="2.61567"
                        y3="0.44932"
                        z3="-0.54855"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.18639"
                        y3="0.16152"
                        z3="0.17811"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.51424"
                        y3="-1.09991"
                        z3="0.79522"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.2847"
                        y3="-0.41446"
                        z3="-0.94137"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.31826"
                        y3="0.65416"
                        z3="1.37211"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.38266"
                        y3="-1.54987"
                        z3="-0.41071"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.39822"
                        y3="-0.47599"
                        z3="1.90159"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.07913"
                        y3="1.31014"
                        z3="-0.2985"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.70249"
                        y3="-0.5672"
                        z3="-0.2318"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.89753"
                        y3="0.12707"
                        z3="-1.17189"/>
                  <atom elementType="C"
                        id="a15"
                        x3="5.07973"
                        y3="0.18158"
                        z3="-0.20163"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.84188"
                        y3="-0.65295"
                        z3="0.55221"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.00972"
                        y3="-1.98796"
                        z3="1.1941"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.91442"
                        y3="-0.78409"
                        z3="-1.77112"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.65478"
                        y3="0.40034"
                        z3="-1.35743"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.71383"
                        y3="1.52985"
                        z3="1.04843"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.96553"
                        y3="1.01449"
                        z3="2.19551"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.01395"
                        y3="-2.40138"
                        z3="-0.08338"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.7164"
                        y3="-1.93014"
                        z3="-1.20497"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.76155"
                        y3="-0.10092"
                        z3="2.72587"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.03284"
                        y3="-1.27966"
                        z3="2.32285"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.50628"
                        y3="2.11047"
                        z3="-0.79514"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.69719"
                        y3="1.72639"
                        z3="0.51277"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.35773"
                        y3="0.8591"
                        z3="0.51604"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.49846"
                        y3="1.39401"
                        z3="-0.17798"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.81069"
                        y3="-0.91018"
                        z3="-1.54878"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.08796"
                        y3="0.79692"
                        z3="-2.03105"/>
                  <atom elementType="H"
                        id="a32"
                        x3="6.03426"
                        y3="-0.06135"
                        z3="-0.69228"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.91777"
                        y3="-0.4385"
                        z3="0.69147"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a29" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
               </bondArray>
               <formula concise="C10H18Cl2N2O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">235.0257999999999</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H18Cl2N2O/c11-5-6-13-10(15)14-9-3-1-8(7-12)2-4-9/h8-9,13-14H,1-7H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,10,11,15,14,12,6,7,13,2,1,5,4,3/E:(1,2)(3,4)/CRV:10.3,15.1/rA:33ClClO1NNCCCCCCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s6;s6;s7s8;s7s9;s1s6;s3s4s5;s5;s2s14;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s4;s5;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2641.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=000295506-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">000295506</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">35 35 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 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="33">34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">3 3 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 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="33">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000404 0.000110 0.099515 0.029700</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">-2.133426e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1199.5011005426</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">202</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">456</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">202</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">67</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">67</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-5.333727"
                                 y3="0.729307"
                                 z3="-1.599724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="5.300788"
                                 y3="1.955966"
                                 z3="0.454801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.926141"
                                 y3="-1.791344"
                                 z3="-0.503163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.538928"
                                 y3="-0.138196"
                                 z3="0.396471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.61567"
                                 y3="0.449316"
                                 z3="-0.548545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.186394"
                                 y3="0.161515"
                                 z3="0.178114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.514237"
                                 y3="-1.099915"
                                 z3="0.795217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.284695"
                                 y3="-0.414458"
                                 z3="-0.941371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.318263"
                                 y3="0.654155"
                                 z3="1.372114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.38266"
                                 y3="-1.549869"
                                 z3="-0.410711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.398217"
                                 y3="-0.475992"
                                 z3="1.901585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.07913"
                                 y3="1.31014"
                                 z3="-0.298499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.702491"
                                 y3="-0.567195"
                                 z3="-0.231796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.897528"
                                 y3="0.127066"
                                 z3="-1.171886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="5.079732"
                                 y3="0.181577"
                                 z3="-0.20163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.841876"
                                 y3="-0.652947"
                                 z3="0.552212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.009721"
                                 y3="-1.987961"
                                 z3="1.194095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.914421"
                                 y3="-0.784093"
                                 z3="-1.771117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.65478"
                                 y3="0.400335"
                                 z3="-1.35743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.71383"
                                 y3="1.529851"
                                 z3="1.048431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.965526"
                                 y3="1.014494"
                                 z3="2.195509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.013949"
                                 y3="-2.401383"
                                 z3="-0.083375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.716396"
                                 y3="-1.930139"
                                 z3="-1.204971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.76155"
                                 y3="-0.100915"
                                 z3="2.725874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.032839"
                                 y3="-1.27966"
                                 z3="2.322845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.506281"
                                 y3="2.110469"
                                 z3="-0.795138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.697189"
                                 y3="1.726385"
                                 z3="0.51277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.357733"
                                 y3="0.8591"
                                 z3="0.51604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.498456"
                                 y3="1.394011"
                                 z3="-0.177982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.81069"
                                 y3="-0.910183"
                                 z3="-1.548778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.087955"
                                 y3="0.796918"
                                 z3="-2.031054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="6.034256"
                                 y3="-0.061353"
                                 z3="-0.692281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.91777"
                                 y3="-0.438496"
                                 z3="0.691474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                        </bondArray>
                        <formula concise="C10H18Cl2N2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">235.0257999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H18Cl2N2O/c11-5-6-13-10(15)14-9-3-1-8(7-12)2-4-9/h8-9,13-14H,1-7H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,10,11,15,14,12,6,7,13,2,1,5,4,3/E:(1,2)(3,4)/CRV:10.3,15.1/rA:33ClClO1NNCCCCCCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s6;s6;s7s8;s7s9;s1s6;s3s4s5;s5;s2s14;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s4;s5;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 10.900398 0.000000 7.762848 5.133057 0.000000 6.263021 5.202329 2.338076 0.000000 8.023483 3.238295 2.344796 2.356074 0.000000 2.845019 8.679220 5.515053 3.743732 5.854469 0.000000 5.684125 6.577903 2.849440 1.480898 3.741942 3.018683 0.000000 3.322382 8.068938 4.451851 3.136716 4.991392 1.548565 2.572958 0.000000 4.234441 7.783708 5.245197 3.121416 5.298546 1.556272 2.581488 2.548583 0.000000 4.713738 7.596609 3.318889 2.517313 4.472402 2.555192 1.552701 1.544158 2.985220 0.000000 5.403716 7.272157 4.308633 2.476289 4.792768 2.564048 1.547498 2.978595 1.550502 2.549542 0.000000 1.898570 9.432254 6.761980 4.889491 6.754546 1.530842 4.439937 2.570510 2.514342 3.932327 3.901017 0.000000 7.284264 4.448089 1.273656 1.390194 1.402683 4.959863 2.500486 4.052712 4.497853 3.242810 3.764840 6.079143 0.000000 9.260767 2.821369 2.830875 3.716221 1.461355 7.211493 4.983839 6.210174 6.736900 5.592127 6.152627 8.111075 2.486756 0.000000 10.521160 1.904790 3.732087 4.591174 2.502726 8.274868 5.824810 7.425447 7.578280 6.693589 6.842495 9.228640 3.459382 1.530351 0.000000 2.960925 9.508113 5.973256 4.413691 6.642782 1.110385 3.366306 2.170825 2.168444 2.789164 2.797068 2.152605 5.600181 7.967390 8.992208 0.000000 6.613729 6.640520 2.567491 2.082761 3.970905 3.983418 1.105559 3.507203 3.525901 2.169344 2.183777 5.461136 2.630059 5.018590 5.688581 4.126630 0.000000 2.858810 8.941605 5.104244 4.128104 5.796368 2.183494 3.527988 1.105289 3.507686 2.187101 3.985291 2.812643 4.871594 6.898691 8.203797 2.505041 4.335019 0.000000 3.701565 7.354189 4.284416 2.859815 4.346658 2.181919 2.861027 1.110759 2.820469 2.184862 3.384517 2.797598 3.670754 5.562124 6.836474 3.088612 3.871021 1.777836 0.000000 4.556012 7.052577 5.165963 2.877907 4.739458 2.190488 2.901519 2.839989 1.112184 3.423952 2.202473 2.730776 4.208068 6.195559 7.037967 3.088595 3.920057 3.840001 2.658470 0.000000 4.482578 8.499905 6.251717 4.104440 6.244919 2.201417 3.527090 3.513609 1.107598 3.984194 2.182750 2.747289 5.493991 7.695998 8.436006 2.499755 4.343922 4.355646 3.836486 1.774295 0.000000 4.808478 8.531207 4.009075 3.445207 5.456761 2.830450 2.171377 2.181131 3.398142 1.109392 2.833077 4.252841 4.147071 6.521002 7.550230 2.608125 2.428598 2.504985 3.098684 4.101909 4.215095 0.000000 5.343054 7.352765 2.737663 2.711368 4.146729 3.519777 2.175061 2.196892 3.985715 1.104247 3.497158 4.757003 2.942057 5.051879 6.249891 3.806250 2.507211 2.542687 2.516926 4.247850 5.029186 1.778677 0.000000 6.348612 6.792678 4.528566 2.668099 4.736052 3.527013 2.187830 3.983336 2.196851 3.510472 1.107014 4.705767 3.877722 6.078776 6.539928 3.810243 2.549931 5.032347 4.209808 2.525876 2.526447 3.840903 4.335855 0.000000 5.506211 8.230489 4.890978 3.409962 5.730870 2.829761 2.161506 3.386312 2.173706 2.822778 1.107288 4.214951 4.581101 7.025758 7.687448 2.607782 2.438815 4.217025 4.063217 3.101492 2.479771 2.654904 3.821208 1.779901 0.000000 2.427864 8.896667 6.694819 4.779136 6.348112 2.201810 4.667775 2.808721 2.868661 4.249191 4.290225 1.102421 5.883753 7.674126 8.820005 3.092644 5.754689 3.111482 2.582399 2.636047 3.230719 4.805254 4.927264 4.982097 4.835889 0.000000 2.421152 10.000781 7.568027 5.559416 7.499013 2.200753 5.056168 3.538059 2.747260 4.751080 4.202676 1.101551 6.838917 8.903092 9.923960 2.528703 6.034532 3.833654 3.809502 3.037431 2.517351 4.959197 5.671641 4.870945 4.405841 1.810084 0.000000 6.073386 5.063661 3.243999 1.020651 2.529732 3.627900 2.162409 3.275427 2.817059 3.113032 2.604912 4.533505 2.098083 3.989375 4.824040 4.463666 2.947308 4.317194 2.787573 2.241589 3.726770 4.076141 3.448983 2.656650 3.681531 4.267987 5.128784 0.000000 7.987883 2.927332 3.252656 2.552921 1.021521 5.827810 4.030273 5.170286 5.113802 4.876849 4.796412 6.579225 2.117259 2.133166 2.851936 6.702464 4.417480 6.048260 4.430334 4.389293 5.969304 5.897098 4.737083 4.614631 5.825400 6.078738 7.236361 2.313113 0.000000 9.290365 3.801254 2.328364 3.883862 2.068037 7.286280 4.922937 6.145600 6.967268 5.354930 6.263085 8.291097 2.509300 1.107011 2.148771 7.939905 4.809607 6.729967 5.623650 6.574160 7.977542 6.188498 4.653281 6.311334 7.019459 7.951753 9.142509 4.395082 2.985021 0.000000 9.431792 2.998972 3.702295 4.400330 2.118085 7.628913 5.724155 6.577652 7.255451 6.169323 6.869063 8.364593 3.284596 1.105954 2.170036 8.465081 5.898231 7.183344 5.795693 6.609170 8.225738 7.159317 5.585789 6.852165 7.793121 7.805468 9.193134 4.517312 2.513345 1.795455 0.000000 11.431519 2.433793 4.461529 5.602670 3.459505 9.264321 6.795147 8.330167 8.633554 7.570047 7.883002 10.213551 4.385443 2.197983 1.100395 9.971797 6.600398 9.042403 7.731549 8.099064 9.512773 8.403577 7.023284 7.607124 8.697889 9.785154 10.945870 5.876239 3.858040 2.529495 2.513370 0.000000 10.569132 2.436425 3.493880 4.399030 2.761435 8.142544 5.473110 7.385273 7.349648 6.491947 6.430977 9.218567 3.347687 2.198378 1.099253 8.763377 5.171307 8.217482 6.935421 6.926754 8.155958 7.245829 6.129056 6.042137 7.188873 8.925910 9.857286 4.744309 3.157074 2.542999 3.102741 1.817569 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C10H18Cl2N2O</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="5.418832"
                                 y3="-0.865681"
                                 z3="-1.105558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-5.35969"
                                 y3="-1.539039"
                                 z3="0.373877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.779266"
                                 y3="2.001002"
                                 z3="-0.624593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.518083"
                                 y3="0.362148"
                                 z3="0.466357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.559283"
                                 y3="-0.209371"
                                 z3="-0.56221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.197586"
                                 y3="-0.094414"
                                 z3="0.496114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.549866"
                                 y3="1.308108"
                                 z3="0.863477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.387828"
                                 y3="0.436833"
                                 z3="-0.712241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.241301"
                                 y3="-0.469647"
                                 z3="1.665173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.505329"
                                 y3="1.639952"
                                 z3="-0.314593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.340684"
                                 y3="0.728833"
                                 z3="2.06089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.067103"
                                 y3="-1.30661"
                                 z3="0.152607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.62386"
                                 y3="0.790897"
                                 z3="-0.258948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.787857"
                                 y3="0.117836"
                                 z3="-1.282696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-5.025809"
                                 y3="0.175907"
                                 z3="-0.384877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.864082"
                                 y3="0.718277"
                                 z3="0.854265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.041658"
                                 y3="2.241039"
                                 z3="1.16946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.079902"
                                 y3="0.72378"
                                 z3="-1.524865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.749263"
                                 y3="-0.38007"
                                 z3="-1.110601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.620192"
                                 y3="-1.341846"
                                 z3="1.364432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.823663"
                                 y3="-0.796676"
                                 z3="2.548733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.151987"
                                 y3="2.48727"
                                 z3="-0.006962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.903162"
                                 y3="1.989594"
                                 z3="-1.171628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.641774"
                                 y3="0.436348"
                                 z3="2.868019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.98317"
                                 y3="1.534825"
                                 z3="2.465459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.490761"
                                 y3="-2.116855"
                                 z3="-0.323488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.618675"
                                 y3="-1.689091"
                                 z3="1.026043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.386571"
                                 y3="-0.630692"
                                 z3="0.663087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.503975"
                                 y3="-1.129957"
                                 z3="-0.122929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.635354"
                                 y3="1.122432"
                                 z3="-1.722015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.956129"
                                 y3="-0.602072"
                                 z3="-2.105224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.938987"
                                 y3="0.420686"
                                 z3="-0.947956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.890014"
                                 y3="0.849629"
                                 z3="0.473036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                        </bondArray>
                        <formula concise="C10H18Cl2N2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">235.0257999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H18Cl2N2O/c11-5-6-13-10(15)14-9-3-1-8(7-12)2-4-9/h8-9,13-14H,1-7H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,10,11,15,14,12,6,7,13,2,1,5,4,3/E:(1,2)(3,4)/CRV:10.3,15.1/rA:33ClClO1NNCCCCCCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s6;s6;s7s8;s7s9;s1s6;s3s4s5;s5;s2s14;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s4;s5;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9570526 0.1407268 0.1378718</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= 9045 NPrTT= 43732 LenC2= 7765 LenP2D= 24714.</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= 202 RedAO= T EigKep= 1.80D-03 NBF= 202</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202</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= 187 187 187 187 187 MxSgAt= 33 MxSgA2= 33.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1495.49777263956</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1495.40373614560</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.094036493956</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1495.70392435896</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.300188213359</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1495.63146755487</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.072456804090</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1495.78252116826</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.151053613386</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1495.82244034978</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.039919181519</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1495.82284980885</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000409459074</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1495.82296348303</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000113674181</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1495.82296940500</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005921969</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1495.82301266883</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000043263826</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1495.82301269644</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000027617</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1495.82301298307</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000286631</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1495.82301314987</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000166793</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1495.82301320606</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000056198</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1495.82301320724</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001176</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1495.82301320735</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000110</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1495.82301320736</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000013</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">-1495.82301321</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">1.490310944625e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.926607475654e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.740972417279e+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=214523156.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      143788 IEndB=      143788 NGot=   939524096 MDV=   729183553</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   729183553 LenY=   729142308</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=  20503 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    33.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     34 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523560 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=214389139.</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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 0 Test12= 9.05D-15 1.00D-09 XBig12= 1.50D+02 4.90D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 99 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 1 Test12= 9.05D-15 1.00D-09 XBig12= 5.53D+01 2.45D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 2 Test12= 9.05D-15 1.00D-09 XBig12= 1.86D-01 3.53D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 3 Test12= 9.05D-15 1.00D-09 XBig12= 1.08D-04 8.17D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">52 vectors produced by pass 4 Test12= 9.05D-15 1.00D-09 XBig12= 4.98D-09 5.29D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 9.05D-15 1.00D-09 XBig12= 1.99D-13 3.74D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 9.05D-15 1.00D-09 XBig12= 1.90D-16 1.04D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.24D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 452 with 102 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 140.39 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">172.651 3.992 128.374 -1.325 -8.564 120.161</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">227.755 14.697 240.069 -4.226 -25.908 197.268</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">PT1852S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-22T17:28:21.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="67">-100.69166 -100.68217 -18.72310 -14.02306 -14.02022 -10.02211 -9.96217 -9.95570 -9.94798 -9.94090 -9.91930 -9.91505 -9.90949 -9.89469 -9.89050 -9.17035 -9.16088 -6.99577 -6.98645 -6.98285 -6.98234 -6.97315 -6.97291 -0.95257 -0.85203 -0.83774 -0.78018 -0.76880 -0.74476 -0.69347 -0.68013 -0.66975 -0.61177 -0.58182 -0.56254 -0.54535 -0.53800 -0.51790 -0.50600 -0.45705 -0.43840 -0.42950 -0.41471 -0.40648 -0.40403 -0.39859 -0.39081 -0.38390 -0.36831 -0.35580 -0.35106 -0.34369 -0.34122 -0.33065 -0.32846 -0.32602 -0.31310 -0.29012 -0.28015 -0.27369 -0.26268 -0.25804 -0.24874 -0.24726 -0.21768 -0.20820 -0.20646</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="135">-0.03489 -0.02657 0.00856 0.03240 0.07336 0.07573 0.08702 0.09913 0.09965 0.10776 0.11253 0.11754 0.12100 0.12485 0.12789 0.13907 0.14903 0.15851 0.16069 0.16492 0.17127 0.17478 0.17851 0.18444 0.18874 0.19430 0.20799 0.21654 0.22119 0.22467 0.23333 0.24412 0.24838 0.25614 0.26498 0.27310 0.28131 0.29029 0.30832 0.31390 0.31890 0.32449 0.33384 0.34362 0.35616 0.36455 0.37131 0.37965 0.38721 0.39147 0.40278 0.40826 0.43613 0.44732 0.46146 0.47723 0.48325 0.48877 0.49908 0.50940 0.52243 0.55462 0.58511 0.59063 0.60184 0.61522 0.64803 0.67005 0.68136 0.69065 0.70563 0.72234 0.73370 0.75070 0.76000 0.78795 0.78946 0.80503 0.81474 0.83928 0.85110 0.87562 0.88845 0.91177 0.94476 0.95502 0.97691 0.98315 0.99358 1.00097 1.03818 1.04515 1.07239 1.07849 1.08802 1.10226 1.11253 1.12722 1.13026 1.15466 1.17542 1.19560 1.19633 1.21556 1.23237 1.30009 1.34331 1.39138 1.42758 1.44948 1.52565 1.70125 5.89764 5.90795 5.91050 5.92025 5.92246 5.93763 8.63467 8.69456 22.37693 22.44364 22.47688 22.55096 22.59296 22.60356 22.62040 22.65433 22.66675 22.68974 31.47351 31.51762 41.56401 217.50522 217.57200</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="33">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="33">Cl Cl O N N C C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="33">-0.077803 -0.090203 -0.318862 -0.437361 -0.403198 0.052806 -0.025098 -0.427915 -0.461270 -0.438960 -0.474385 -0.664276 0.306535 -0.339689 -0.546526 0.232319 0.259179 0.230612 0.192869 0.181588 0.214036 0.198029 0.252519 0.220309 0.211245 0.255627 0.264579 0.285411 0.292377 0.266938 0.241093 0.265169 0.282304</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="15">Cl Cl O N N C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">-0.077803 -0.090203 -0.318862 -0.151950 -0.110822 0.285125 0.234081 -0.004434 -0.065646 0.011588 -0.042830 -0.144070 0.306535 0.168342 0.000948</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">-1.85175312e-01 -6.69462605e-01 8.24292428e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.72650731e+02 3.99195713e+00 1.28373720e+02 -1.32506939e+00 -8.56446704e+00 1.20160524e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-19.9719 0.0009 0.0009 0.0017 1.8548 9.3952 21.8183 28.2001 38.4160</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="93">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="93">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="93">20.8209 26.7553 38.3307 60.4752 79.8282 82.8827 107.1093 132.4706 167.6271 198.0818 228.5425 236.1298 286.9430 311.7365 333.3014 352.3613 383.1455 412.6208 435.2472 464.8013 474.5721 501.6382 530.9278 594.3723 645.1789 678.0901 698.8545 715.1650 779.9029 784.0914 820.0702 862.3158 869.5889 921.4989 932.2631 945.5026 957.1195 980.5828 999.7902 1041.8661 1056.3788 1060.2769 1092.4193 1100.0069 1103.5603 1139.5989 1153.2437 1161.0478 1180.8999 1197.2244 1217.3059 1241.1165 1250.5372 1258.1101 1273.7464 1299.0384 1304.8856 1314.3311 1317.2062 1330.5107 1339.8237 1346.2242 1362.5528 1367.3912 1373.2849 1432.5381 1440.5173 1447.7769 1452.4669 1460.7802 1467.0537 1471.6931 1480.5048 1502.6988 1623.4783 2946.8105 2962.0260 2979.3854 2983.7190 2986.5676 2997.8401 3020.8070 3028.2085 3036.6536 3047.6606 3050.7247 3055.7236 3063.6937 3065.2179 3118.1536 3153.1138 3543.6099 3550.9250</array>
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                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-1495.546663</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-1495.530086</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-1495.529142</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-1495.594045</scalar>
                  </list>
               </property>
               <property>
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                        <scalar dataType="xsd:double" dictRef="cc:cv.total">61.025</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">136.601</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
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                        <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
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                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:s.rot">34.114</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
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                        <scalar dataType="xsd:double" dictRef="cc:s.vob">60.013</scalar>
                     </list>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.986</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">6.554</scalar>
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                        <list>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.984</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">6.057</scalar>
                        </list>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.982</scalar>
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                        </list>
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                        </list>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
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                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.606</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.944</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.321</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.921</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.910</scalar>
                        </list>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.882</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.462</scalar>
                        </list>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.637</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.843</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.797</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.651</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.353</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.609</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.244</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.729</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.570</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.156</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.506</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">18</scalar>
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                        </list>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">19</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.393</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.842</scalar>
                        </list>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">20</scalar>
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                        </list>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">21</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.306</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.725</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">22</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.857</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.246</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.654</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">23</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.886</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.182</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.585</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">24</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.952</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.044</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.459</scalar>
                        </list>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:lnq.v0">50.183294</scalar>
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                     <list cmlx:templateRef="vibv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.621571e+07</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">6.793491</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">15.642591</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:logq.elect">0.000000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.elect">0.000000</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:q.trans">0.157312e+09</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.trans">8.196762</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">18.873742</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:q.rot">0.636905e+07</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">6.804075</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">15.666961</scalar>
                     </list>
                  </module>
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               <property>
                  <module cmlx:templateRef="l716.irspectrum">
                     <scalar cmlx:templateRef="discard"
                             dataType="xsd:string"
                             dictRef="g:irspectrum">000295506</scalar>
                  </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">
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                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.4707 -1.7016 2.0951</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.7398</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.4191 14.2563 1.1637</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-10.3383 2.0083 8.3299 -1.4191 14.2563 1.1637</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-105.3921 -20.8931 -2.5781 22.9435 61.6663 4.8291 -8.1221 1.2286 8.9070 -12.1475</array>
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               <property dictRef="cc:virtualorbs">
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               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.741E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.1E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:ZeroPoint">0.2763501</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Thermal">0.2929273</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C10H18Cl2N2O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.1087812 0.7302571 0.7853784</array>
                  <array dataType="xsd:double"
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.59" size="3">0.000051947 -0.000000852 0.000006683</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.60" size="3">0.000065431 -0.000045671 -0.000020611</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.61" size="3">-0.000015066 0.000013020 -0.000030583</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.62" size="3">-0.000003929 0.000004156 -0.000007712</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.63" size="3">-0.000042767 -0.000031770 0.000004458</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.64" size="3">-0.000002774 0.000002120 0.000006401</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.65" size="3">-0.000039851 -0.000005672 -0.000016872</array>
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                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="5.300788"
                        y3="1.955966"
                        z3="0.454801"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.926141"
                        y3="-1.791344"
                        z3="-0.503163"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.538928"
                        y3="-0.138196"
                        z3="0.396471"/>
                  <atom elementType="N"
                        id="a5"
                        x3="2.61567"
                        y3="0.449316"
                        z3="-0.548545"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.186394"
                        y3="0.161515"
                        z3="0.178114"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.514237"
                        y3="-1.099915"
                        z3="0.795217"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.284695"
                        y3="-0.414458"
                        z3="-0.941371"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.318263"
                        y3="0.654155"
                        z3="1.372114"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.38266"
                        y3="-1.549869"
                        z3="-0.410711"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.398217"
                        y3="-0.475992"
                        z3="1.901585"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.07913"
                        y3="1.31014"
                        z3="-0.298499"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.702491"
                        y3="-0.567195"
                        z3="-0.231796"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.897528"
                        y3="0.127066"
                        z3="-1.171886"/>
                  <atom elementType="C"
                        id="a15"
                        x3="5.079732"
                        y3="0.181577"
                        z3="-0.20163"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.841876"
                        y3="-0.652947"
                        z3="0.552212"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.009721"
                        y3="-1.987961"
                        z3="1.194095"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.914421"
                        y3="-0.784093"
                        z3="-1.771117"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.65478"
                        y3="0.400335"
                        z3="-1.35743"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.71383"
                        y3="1.529851"
                        z3="1.048431"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.965526"
                        y3="1.014494"
                        z3="2.195509"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.013949"
                        y3="-2.401383"
                        z3="-0.083375"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.716396"
                        y3="-1.930139"
                        z3="-1.204971"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.76155"
                        y3="-0.100915"
                        z3="2.725874"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.032839"
                        y3="-1.27966"
                        z3="2.322845"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.506281"
                        y3="2.110469"
                        z3="-0.795138"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.697189"
                        y3="1.726385"
                        z3="0.51277"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.357733"
                        y3="0.8591"
                        z3="0.51604"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.498456"
                        y3="1.394011"
                        z3="-0.177982"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.81069"
                        y3="-0.910183"
                        z3="-1.548778"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.087955"
                        y3="0.796918"
                        z3="-2.031054"/>
                  <atom elementType="H"
                        id="a32"
                        x3="6.034256"
                        y3="-0.061353"
                        z3="-0.692281"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.91777"
                        y3="-0.438496"
                        z3="0.691474"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a29" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">235.0257999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H18Cl2N2O/c11-5-6-13-10(15)14-9-3-1-8(7-12)2-4-9/h8-9,13-14H,1-7H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,10,11,15,14,12,6,7,13,2,1,5,4,3/E:(1,2)(3,4)/CRV:10.3,15.1/rA:33ClClO1NNCCCCCCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s6;s6;s7s8;s7s9;s1s6;s3s4s5;s5;s2s14;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s4;s5;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
