<?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-KIMIK2079</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000214165</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">25-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="3.66941"
                        y3="3.59563"
                        z3="0.05883"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="4.0779"
                        y3="-3.35332"
                        z3="-0.27841"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.77954"
                        y3="-0.11043"
                        z3="0.19361"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.87489"
                        y3="-0.0094"
                        z3="0.15273"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.49751"
                        y3="-0.35441"
                        z3="0.62013"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.30874"
                        y3="1.34082"
                        z3="0.63252"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.86799"
                        y3="-1.07455"
                        z3="0.50116"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.50148"
                        y3="0.23121"
                        z3="-0.39196"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.11623"
                        y3="-0.1675"
                        z3="0.20976"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.91442"
                        y3="0.29933"
                        z3="-0.61141"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-5.43568"
                        y3="0.18166"
                        z3="-0.48721"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.17103"
                        y3="1.9556"
                        z3="-0.47231"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.85832"
                        y3="-2.08896"
                        z3="-0.64482"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-6.63887"
                        y3="-0.28315"
                        z3="0.32952"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.36013"
                        y3="-1.45773"
                        z3="0.66313"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.25852"
                        y3="0.01544"
                        z3="1.64101"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.86531"
                        y3="1.31408"
                        z3="1.59495"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.4209"
                        y3="1.98883"
                        z3="0.81624"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.6577"
                        y3="-1.57816"
                        z3="1.47048"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.88714"
                        y3="-0.63707"
                        z3="0.60271"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.40749"
                        y3="-0.23563"
                        z3="-1.38662"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.42172"
                        y3="1.32702"
                        z3="-0.48541"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.07282"
                        y3="0.28852"
                        z3="1.21921"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.04166"
                        y3="-1.25956"
                        z3="0.38479"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.88822"
                        y3="1.39467"
                        z3="-0.7394"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.85539"
                        y3="-0.19562"
                        z3="-1.59547"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.4669"
                        y3="-0.28197"
                        z3="-1.49313"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.49842"
                        y3="1.27543"
                        z3="-0.65322"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.08761"
                        y3="1.37141"
                        z3="-0.67163"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.61278"
                        y3="2.05767"
                        z3="-1.42199"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.87861"
                        y3="-2.58704"
                        z3="-0.76258"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.1273"
                        y3="-1.62276"
                        z3="-1.61128"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-6.66023"
                        y3="0.18529"
                        z3="1.32048"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-7.57991"
                        y3="-0.03141"
                        z3="-0.17255"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-6.62879"
                        y3="-1.3687"
                        z3="0.48244"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
               </bondArray>
               <formula concise="C10H21Cl2NO"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">221.01909999999992</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/C10H21Cl2NO/c1-2-3-9-14-10-8-13(6-4-11)7-5-12/h2-10H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,11,9,12,13,6,7,5,10,8,1,2,4,3/E:(4,5)(6,7)(11,12)/rA:35ClClONCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s3s5;;s3s9;s9;s1s6;s2s7;s11;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;/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-12488.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=000214165.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000214165</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">35 35 16 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 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">34.9688527 34.9688527 15.9949146 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 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">3 3 0 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 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">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 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="34">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="34">1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">12 13 8 10 5 6 7 8 15 16 12 17 18 13 19 20 21 22 10 11 23 24 25 26 14 27 28 29 30 31 32 33 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="34">1.7945 1.7945 1.4467 1.4505 1.4949 1.4972 1.4974 1.5379 1.1127 1.1118 1.5304 1.1121 1.1144 1.5305 1.1124 1.1137 1.1028 1.1027 1.5286 1.5325 1.1085 1.1085 1.1031 1.1031 1.5267 1.1081 1.1081 1.105 1.1063 1.1053 1.1062 1.0963 1.0959 1.0963</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="34">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="64">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 A64</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="64">8 5 5 6 4 4 4 8 8 15 4 4 4 12 12 17 4 4 4 13 13 19 3 3 3 5 5 21 10 10 10 11 11 23 3 3 3 9 9 25 9 9 9 14 14 27 1 1 1 6 6 29 2 2 2 7 7 31 11 11 11 33 33 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">3 4 4 4 5 5 5 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 13 13 13 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="64">10 6 7 7 8 15 16 15 16 16 12 17 18 17 18 18 13 19 20 19 20 20 5 21 22 21 22 22 11 23 24 23 24 24 9 25 26 25 26 26 14 27 28 27 28 28 6 29 30 29 30 30 7 31 32 31 32 32 33 34 35 34 35 35</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="64">113.5681 112.021 111.9722 112.0093 107.7497 110.7754 114.1035 108.8329 109.7531 105.5356 107.1098 113.6207 110.2654 110.6371 109.5305 105.6656 107.0408 113.5426 110.4078 110.5607 109.5365 105.7458 102.5649 109.901 109.4437 112.1481 112.7796 109.7611 111.2852 109.4373 109.439 110.7403 110.7428 105.002 103.3396 109.0459 109.0548 112.5978 112.5989 109.923 111.4608 109.9864 109.985 109.637 109.6363 105.987 108.0556 107.8287 108.0527 112.6559 111.8675 108.2087 108.0478 107.857 108.0629 112.5836 111.9195 108.2009 111.6434 111.2053 111.6446 107.4111 107.2887 107.4127</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="64">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="78">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="78">10 10 10 8 8 8 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 4 4 4 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 11 11 11 23 23 23 24 24 24 10 10 10 23 23 23 24 24 24 9 9 9 27 27 27 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="78">3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="78">8 8 8 10 10 10 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="78">5 21 22 9 25 26 8 15 16 8 15 16 12 17 18 12 17 18 13 19 20 13 19 20 3 21 22 3 21 22 3 21 22 1 29 30 1 29 30 1 29 30 2 31 32 2 31 32 2 31 32 3 25 26 3 25 26 3 25 26 14 27 28 14 27 28 14 27 28 33 34 35 33 34 35 33 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="78">-177.9301 -58.4927 62.1121 -179.9989 -60.0224 60.0191 86.1953 -154.8609 -35.943 -146.9997 -28.056 90.8619 -145.1683 92.3447 -26.0557 88.0469 -34.4401 -152.8406 87.7815 -34.5097 -153.0602 -145.4073 92.3015 -26.249 -177.5008 64.643 -59.8876 62.3221 -55.5341 179.9353 -52.7119 -170.5681 64.9012 178.5055 -62.4802 59.6863 -57.1677 61.8466 -175.9869 58.9199 177.9342 -59.8993 178.2805 -62.7188 59.423 -57.5831 61.4175 -176.4407 58.5612 177.5618 -60.2964 179.9521 62.4387 -62.5234 57.2338 -60.2796 174.7583 -57.3254 -174.8387 60.1991 179.9878 58.1704 -58.1965 -58.0465 -179.864 63.7691 58.0183 -63.7992 179.8339 60.0477 179.9984 -60.048 -177.9327 -57.982 61.9715 -61.9696 57.9811 177.9347</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="78">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">186</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">210</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">35</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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= 43133 LenC2= 7554 LenP2D= 23406.</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= 198 RedAO= T EigKep= 3.96D-03 NBF= 198</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198</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 16 out of a maximum of 186</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="99">0.00049 0.00117 0.00277 0.00308 0.00361 0.00370 0.00383 0.00407 0.00427 0.00767 0.00942 0.01118 0.03541 0.03559 0.04204 0.04479 0.04634 0.04820 0.04845 0.05041 0.05293 0.05377 0.05429 0.05457 0.05490 0.05504 0.05570 0.05712 0.05722 0.05734 0.05773 0.06044 0.08288 0.08317 0.08902 0.08976 0.09500 0.10955 0.11172 0.12142 0.12183 0.12476 0.12695 0.12986 0.13534 0.13598 0.15480 0.15838 0.15979 0.16000 0.16020 0.16128 0.16363 0.18612 0.21060 0.21779 0.21912 0.21982 0.22155 0.22257 0.22347 0.22730 0.23049 0.23201 0.24197 0.26568 0.27860 0.28825 0.29332 0.29498 0.29553 0.29785 0.30181 0.32191 0.32230 0.32328 0.32341 0.32384 0.32651 0.32736 0.32760 0.32785 0.32804 0.32872 0.32985 0.33044 0.33072 0.33134 0.33302 0.33363 0.33373 0.33456 0.33553 0.34092 0.34128 0.34425 0.36890 0.38194 0.41648</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-7.78488808D-09.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00744485 0.00003634 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00002505 0.00000098 0.00000098</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="176">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="176">3.59085 3.58870 2.76311 2.77916 2.78518 2.77797 2.77796 2.90942 2.08893 2.10051 2.90811 2.09733 2.09010 2.90722 2.09889 2.08908 2.10397 2.10613 2.89378 2.92225 2.09226 2.09234 2.10548 2.10509 2.91794 2.09608 2.09629 2.08000 2.07880 2.07980 2.07885 2.09016 2.08872 2.09030 1.97177 2.05898 2.06178 2.06791 1.96682 1.90454 1.94694 1.88839 1.88935 1.86414 1.92845 1.95003 1.91061 1.90461 1.90183 1.86679 1.92252 1.95298 1.91162 1.90452 1.90234 1.86856 1.86199 1.93942 1.92510 1.92257 1.93083 1.88449 1.96434 1.89714 1.89795 1.91904 1.91905 1.86337 1.88264 1.91539 1.91613 1.93263 1.93423 1.88302 1.96187 1.91138 1.91133 1.91040 1.90923 1.85665 1.91592 1.83766 1.84977 1.96355 1.95690 1.93264 1.91626 1.83948 1.85141 1.96074 1.95710 1.93184 1.93605 1.94466 1.93692 1.88256 1.87872 1.88232 3.13280 -1.05439 1.03493 -3.10264 -0.99567 1.07118 1.40542 -2.77965 -0.72412 -2.19579 -0.09768 1.95785 -2.03485 2.12427 0.05972 1.56800 -0.55606 -2.62061 1.48469 -0.63713 -2.70636 -2.11890 2.04246 -0.02676 -3.11499 1.06139 -1.02080 1.06082 -1.04599 -3.12818 -0.95326 -3.06007 1.14092 3.13990 -1.10319 1.08883 -0.99262 1.04748 -3.04369 1.04007 3.08016 -1.01100 -3.11514 -1.07428 1.11460 -0.96474 1.07612 -3.01818 1.07030 3.11116 -0.98315 -3.13247 1.05457 -1.03446 1.02060 -1.07554 3.11861 -1.00177 -3.09792 1.09623 -3.12449 1.03118 -0.99851 -1.00682 -3.13433 1.11916 1.03998 -1.08753 -3.11722 1.04759 -3.13796 -1.04005 -3.10753 -1.00990 1.08801 -1.07959 1.01804 3.11596</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="176">0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 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 0.00000 -0.00001 0.00000 -0.00001 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 -0.00001 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</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="176">-0.00004 -0.00010 0.00000 -0.00001 0.00011 0.00011 0.00017 -0.00011 -0.00003 0.00008 -0.00004 -0.00002 0.00002 -0.00008 0.00003 -0.00003 -0.00001 0.00002 -0.00004 0.00001 0.00001 -0.00001 0.00000 0.00004 -0.00004 0.00003 -0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00010 -0.00034 -0.00058 -0.00024 -0.00020 -0.00011 0.00025 -0.00025 0.00024 0.00006 -0.00027 0.00007 0.00013 0.00006 0.00008 -0.00006 -0.00029 0.00015 -0.00002 0.00017 0.00000 0.00000 -0.00004 -0.00009 0.00009 -0.00011 0.00015 0.00000 -0.00008 0.00012 -0.00002 -0.00001 -0.00001 0.00001 0.00006 -0.00005 0.00001 0.00015 -0.00012 -0.00006 0.00006 -0.00005 -0.00002 -0.00006 0.00009 -0.00002 0.00002 0.00006 0.00001 -0.00003 -0.00001 -0.00005 0.00001 0.00002 0.00004 0.00002 -0.00009 0.00000 0.00012 -0.00001 -0.00002 -0.00004 -0.00005 0.00000 -0.00133 -0.00154 -0.00154 -0.00515 -0.00495 -0.00504 -0.00280 -0.00331 -0.00315 -0.00544 -0.00595 -0.00579 -0.00077 -0.00070 -0.00076 0.00198 0.00204 0.00199 -0.00045 -0.00056 -0.00064 -0.00314 -0.00325 -0.00333 -0.00221 -0.00201 -0.00204 -0.00178 -0.00158 -0.00161 -0.00185 -0.00165 -0.00168 0.00016 0.00023 0.00014 0.00011 0.00018 0.00009 0.00013 0.00020 0.00010 0.00013 0.00017 0.00012 0.00023 0.00028 0.00023 0.00033 0.00038 0.00033 -0.00086 -0.00093 -0.00087 -0.00087 -0.00094 -0.00089 -0.00094 -0.00101 -0.00095 -0.00213 -0.00205 -0.00199 -0.00204 -0.00197 -0.00191 -0.00204 -0.00197 -0.00190 -0.00033 -0.00031 -0.00034 -0.00040 -0.00038 -0.00041 -0.00041 -0.00039 -0.00041</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="176">0.00003 0.00005 0.00001 0.00000 -0.00002 -0.00005 -0.00005 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00003 -0.00003 0.00002 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00006 0.00012 0.00009 0.00004 -0.00004 0.00004 0.00000 -0.00003 0.00000 0.00009 0.00000 0.00000 -0.00005 -0.00004 0.00000 0.00004 -0.00007 0.00007 -0.00004 0.00000 -0.00001 -0.00001 -0.00004 0.00004 -0.00001 0.00003 -0.00001 -0.00002 0.00002 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00004 -0.00002 -0.00001 0.00002 0.00004 0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00022 0.00018 0.00016 0.00005 0.00008 0.00007 -0.00002 -0.00003 -0.00003 0.00062 0.00061 0.00061 0.00027 0.00028 0.00028 -0.00037 -0.00037 -0.00037 0.00045 0.00052 0.00052 0.00108 0.00115 0.00116 -0.00027 -0.00021 -0.00021 -0.00024 -0.00018 -0.00018 -0.00022 -0.00016 -0.00016 -0.00003 -0.00007 -0.00001 -0.00001 -0.00005 0.00001 -0.00006 -0.00010 -0.00004 0.00008 0.00006 0.00010 0.00000 -0.00002 0.00002 -0.00003 -0.00005 -0.00001 0.00009 0.00007 0.00006 0.00009 0.00007 0.00006 0.00007 0.00004 0.00004 -0.00005 -0.00004 -0.00004 -0.00004 -0.00002 -0.00002 -0.00005 -0.00003 -0.00003 0.00010 0.00010 0.00010 0.00009 0.00009 0.00009 0.00009 0.00009 0.00009</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="176">-0.00001 -0.00005 0.00001 -0.00001 0.00009 0.00007 0.00012 -0.00011 -0.00003 0.00008 -0.00002 -0.00002 0.00002 -0.00005 0.00000 -0.00002 -0.00001 0.00002 -0.00005 0.00002 0.00000 -0.00001 0.00000 0.00004 -0.00003 0.00003 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00009 -0.00027 -0.00045 -0.00014 -0.00016 -0.00015 0.00029 -0.00025 0.00020 0.00006 -0.00018 0.00007 0.00012 0.00001 0.00004 -0.00005 -0.00025 0.00008 0.00005 0.00012 0.00001 -0.00001 -0.00004 -0.00013 0.00013 -0.00012 0.00018 -0.00001 -0.00010 0.00014 -0.00001 -0.00001 -0.00003 0.00002 0.00007 -0.00004 -0.00001 0.00017 -0.00013 -0.00006 0.00007 -0.00006 -0.00002 -0.00008 0.00010 -0.00001 -0.00002 0.00004 0.00000 -0.00001 0.00003 -0.00004 -0.00001 0.00002 0.00002 0.00002 -0.00006 0.00001 0.00012 -0.00002 -0.00002 -0.00003 -0.00005 0.00000 -0.00111 -0.00137 -0.00138 -0.00510 -0.00487 -0.00498 -0.00281 -0.00334 -0.00318 -0.00482 -0.00534 -0.00519 -0.00049 -0.00042 -0.00048 0.00160 0.00167 0.00162 0.00000 -0.00004 -0.00012 -0.00205 -0.00209 -0.00217 -0.00248 -0.00223 -0.00225 -0.00202 -0.00177 -0.00179 -0.00207 -0.00181 -0.00183 0.00013 0.00016 0.00013 0.00010 0.00013 0.00010 0.00007 0.00010 0.00006 0.00021 0.00024 0.00023 0.00023 0.00026 0.00025 0.00030 0.00033 0.00031 -0.00077 -0.00086 -0.00081 -0.00078 -0.00088 -0.00083 -0.00087 -0.00097 -0.00092 -0.00218 -0.00209 -0.00203 -0.00208 -0.00199 -0.00193 -0.00209 -0.00200 -0.00193 -0.00023 -0.00021 -0.00023 -0.00032 -0.00029 -0.00032 -0.00032 -0.00029 -0.00032</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="176">3.59084 3.58866 2.76311 2.77914 2.78527 2.77804 2.77808 2.90932 2.08890 2.10058 2.90809 2.09732 2.09012 2.90717 2.09889 2.08907 2.10396 2.10615 2.89373 2.92227 2.09227 2.09233 2.10548 2.10513 2.91791 2.09610 2.09627 2.08000 2.07880 2.07980 2.07883 2.09018 2.08872 2.09031 1.97168 2.05871 2.06133 2.06777 1.96666 1.90439 1.94723 1.88814 1.88956 1.86420 1.92827 1.95010 1.91074 1.90462 1.90187 1.86673 1.92227 1.95306 1.91166 1.90465 1.90234 1.86855 1.86195 1.93928 1.92523 1.92245 1.93101 1.88448 1.96424 1.89728 1.89794 1.91903 1.91902 1.86338 1.88271 1.91535 1.91612 1.93280 1.93410 1.88296 1.96194 1.91132 1.91131 1.91033 1.90933 1.85664 1.91590 1.83770 1.84977 1.96354 1.95693 1.93261 1.91625 1.83950 1.85143 1.96076 1.95704 1.93185 1.93617 1.94464 1.93690 1.88253 1.87867 1.88233 3.13169 -1.05576 1.03354 -3.10774 -1.00054 1.06620 1.40260 -2.78299 -0.72730 -2.20061 -0.10302 1.95267 -2.03534 2.12385 0.05924 1.56961 -0.55439 -2.61900 1.48469 -0.63718 -2.70647 -2.12095 2.04037 -0.02893 -3.11747 1.05916 -1.02305 1.05880 -1.04775 -3.12996 -0.95533 -3.06189 1.13909 3.14003 -1.10303 1.08896 -0.99252 1.04761 -3.04359 1.04013 3.08026 -1.01094 -3.11493 -1.07404 1.11482 -0.96450 1.07638 -3.01794 1.07060 3.11149 -0.98283 -3.13323 1.05371 -1.03527 1.01982 -1.07642 3.11779 -1.00264 -3.09889 1.09532 -3.12668 1.02909 -1.00054 -1.00891 -3.13632 1.11723 1.03789 -1.08953 -3.11916 1.04736 -3.13817 -1.04028 -3.10785 -1.01019 1.08770 -1.07991 1.01775 3.11564</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">0.000016 0.000004 0.035013 0.007445</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 NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.927564e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed on the basis of negligible forces.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="34">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="34">1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">12 13 8 10 5 6 7 8 15 16 12 17 18 13 19 20 21 22 10 11 23 24 25 26 14 27 28 29 30 31 32 33 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="34">1.9002 1.8991 1.4622 1.4707 1.4739 1.47 1.47 1.5396 1.1054 1.1115 1.5389 1.1099 1.106 1.5384 1.1107 1.1055 1.1134 1.1145 1.5313 1.5464 1.1072 1.1072 1.1142 1.114 1.5441 1.1092 1.1093 1.1007 1.1001 1.1006 1.1001 1.1061 1.1053 1.1061</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="34">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="64">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 A64</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="64">8 5 5 6 4 4 4 8 8 15 4 4 4 12 12 17 4 4 4 13 13 19 3 3 3 5 5 21 10 10 10 11 11 23 3 3 3 9 9 25 9 9 9 14 14 27 1 1 1 6 6 29 2 2 2 7 7 31 11 11 11 33 33 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">3 4 4 4 5 5 5 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 13 13 13 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="64">10 6 7 7 8 15 16 15 16 16 12 17 18 17 18 18 13 19 20 19 20 20 5 21 22 21 22 22 11 23 24 23 24 24 9 25 26 25 26 26 14 27 28 27 28 28 6 29 30 29 30 30 7 31 32 31 32 32 33 34 35 34 35 35</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="64">112.9742 117.9708 118.1311 118.4824 112.6905 109.122 111.5514 108.197 108.2519 106.8074 110.4922 111.7286 109.4702 109.1258 108.9669 106.959 110.1524 111.8974 109.5276 109.121 108.9958 107.0606 106.6842 111.1205 110.3001 110.1552 110.6282 107.9735 112.5484 108.698 108.7447 109.9531 109.9535 106.763 107.8675 109.7437 109.7862 110.7313 110.8234 107.889 112.4069 109.5139 109.5113 109.4581 109.3908 106.378 109.7742 105.2901 105.9841 112.5029 112.1218 110.7323 109.7934 105.3943 106.0779 112.3424 112.1335 110.6863 110.9274 111.4208 110.9772 107.8629 107.6429 107.8492</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="64">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="77">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="77">10 10 10 8 8 8 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 4 4 4 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 11 11 11 23 23 23 24 24 24 10 10 10 23 23 23 24 24 24 9 9 9 27 27 27 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="77">3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="77">8 8 8 10 10 10 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="77">5 21 22 9 25 26 8 15 16 8 15 16 12 17 18 12 17 18 13 19 20 13 19 20 3 21 22 3 21 22 3 21 22 1 29 30 1 29 30 1 29 30 2 31 32 2 31 32 2 31 32 3 25 26 3 25 26 3 25 26 14 27 28 14 27 28 14 27 28 33 34 35 33 34 35 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="77">179.4962 -60.4121 59.2969 -177.7683 -57.0475 61.374 80.5246 -159.2625 -41.4889 -125.8097 -5.5968 112.1768 -116.5881 121.7118 3.4218 89.84 -31.8601 -150.1501 85.0667 -36.5049 -155.0628 -121.4039 117.0244 -1.5334 -178.4757 60.8131 -58.4876 60.7806 -59.9306 -179.2313 -54.618 -175.3292 65.3701 179.9032 -63.2079 62.3855 -56.8727 60.0162 -174.3904 59.5914 176.4804 -57.9262 -178.4843 -61.5517 63.8617 -55.2753 61.6573 -172.9292 61.3238 178.2563 -56.3302 -179.4773 60.4223 -59.2702 58.4763 -61.6241 178.6833 -57.3974 -177.4979 62.8096 -179.0202 59.0825 -57.2103 -57.6867 -179.5841 64.1231 59.5864 -62.311 -178.6038 60.0226 -179.7922 -59.5905 -178.0483 -57.863 62.3386 -61.8558 58.3295</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="77">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="3.669408"
                                 y3="3.595629"
                                 z3="0.058825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="4.077901"
                                 y3="-3.353315"
                                 z3="-0.278412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.77954"
                                 y3="-0.110434"
                                 z3="0.19361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.87489"
                                 y3="-0.009399"
                                 z3="0.152727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.497509"
                                 y3="-0.354412"
                                 z3="0.620132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.308744"
                                 y3="1.340819"
                                 z3="0.632519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.867986"
                                 y3="-1.074549"
                                 z3="0.501158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.501483"
                                 y3="0.231207"
                                 z3="-0.391964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.116229"
                                 y3="-0.167498"
                                 z3="0.209763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.914423"
                                 y3="0.299334"
                                 z3="-0.611408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-5.435681"
                                 y3="0.181658"
                                 z3="-0.487214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.171028"
                                 y3="1.955596"
                                 z3="-0.472311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.858317"
                                 y3="-2.08896"
                                 z3="-0.644823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-6.638865"
                                 y3="-0.283153"
                                 z3="0.329519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.360127"
                                 y3="-1.457725"
                                 z3="0.66313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.258517"
                                 y3="0.015438"
                                 z3="1.641012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.865305"
                                 y3="1.31408"
                                 z3="1.59495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.4209"
                                 y3="1.988831"
                                 z3="0.816237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.6577"
                                 y3="-1.578163"
                                 z3="1.470482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.887137"
                                 y3="-0.637071"
                                 z3="0.602706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.407493"
                                 y3="-0.235634"
                                 z3="-1.386616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.421716"
                                 y3="1.327016"
                                 z3="-0.485407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.072822"
                                 y3="0.288517"
                                 z3="1.219209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.041662"
                                 y3="-1.259563"
                                 z3="0.38479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.888219"
                                 y3="1.394666"
                                 z3="-0.739401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.855387"
                                 y3="-0.195624"
                                 z3="-1.595469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.466904"
                                 y3="-0.281973"
                                 z3="-1.493125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.498424"
                                 y3="1.275425"
                                 z3="-0.653217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.087611"
                                 y3="1.371414"
                                 z3="-0.671631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.612782"
                                 y3="2.05767"
                                 z3="-1.421993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.878605"
                                 y3="-2.58704"
                                 z3="-0.762575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.127302"
                                 y3="-1.622764"
                                 z3="-1.611279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-6.660227"
                                 y3="0.18529"
                                 z3="1.320483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-7.579908"
                                 y3="-0.031414"
                                 z3="-0.172552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-6.628787"
                                 y3="-1.368701"
                                 z3="0.482444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                        </bondArray>
                        <formula concise="C10H21Cl2NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">221.01909999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H21Cl2NO/c1-2-3-9-14-10-8-13(6-4-11)7-5-12/h2-10H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,11,9,12,13,6,7,5,10,8,1,2,4,3/E:(4,5)(6,7)(11,12)/rA:35ClClONCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s3s5;;s3s9;s9;s1s6;s2s7;s11;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 6.969105 0.000000 6.591214 6.711833 0.000000 4.028069 4.027519 3.656055 0.000000 5.096943 4.756050 2.329463 1.494885 0.000000 2.695311 5.098491 4.360372 1.497170 2.480833 0.000000 4.759044 2.695255 4.756427 1.497394 2.480305 2.482742 0.000000 5.377628 5.816567 1.446736 2.449842 1.537944 3.190326 3.722363 0.000000 8.648702 8.805198 2.337441 5.993476 4.635722 6.613170 7.048894 3.686113 0.000000 7.393349 7.895906 1.450491 4.859705 3.685832 5.469325 6.046620 2.423856 1.528591 0.000000 9.739405 10.151250 3.730443 7.341013 6.059400 7.910346 8.456111 4.935366 1.532527 2.527056 0.000000 1.794491 5.389300 5.405558 2.435539 3.698280 1.530403 3.197070 4.057993 7.620818 6.308349 8.787634 0.000000 5.785114 1.794502 5.111482 2.434705 3.190953 3.700948 1.530489 4.090888 7.284684 6.247367 8.600637 4.060293 0.000000 11.017201 11.164432 4.864293 8.519989 7.142644 9.098835 9.541278 6.201013 2.528124 3.885370 1.526681 10.094005 9.716313 0.000000 6.070660 4.278038 2.571734 2.157004 1.112664 3.410263 2.542128 2.169813 4.680597 3.928661 6.132068 4.565211 2.889663 7.104703 0.000000 5.191846 5.442461 2.502897 2.197333 1.111801 2.641425 3.049044 2.181089 4.606554 3.901479 6.081190 4.088162 4.051233 7.027307 1.771098 0.000000 2.865611 5.173437 5.056439 2.193747 3.056238 1.112092 2.627154 4.056563 7.270188 6.269209 8.632737 2.185996 4.073980 9.720171 3.850598 2.912720 0.000000 2.865530 6.066006 3.877808 2.153898 2.526241 1.114423 3.402592 2.871332 5.973053 4.866990 7.209547 2.173570 4.563907 8.388004 3.609353 2.434269 1.774257 0.000000 5.457513 2.868234 4.844969 2.193237 2.624326 3.056862 1.112401 4.089372 7.033172 6.237613 8.510720 4.065145 2.185332 9.455420 2.438271 2.885260 2.902355 3.831600 0.000000 4.273051 2.861947 5.705781 2.155363 3.401438 2.530664 1.113718 4.582931 8.026753 6.972241 9.421952 2.896618 2.173196 10.535493 3.621729 3.830239 2.415715 3.608778 1.774882 0.000000 5.778321 5.573761 2.096498 2.762251 2.204580 3.733638 3.872497 1.102773 4.038291 2.678028 5.125010 4.294561 3.827609 6.463542 2.506832 3.110167 4.690688 3.625442 4.400091 4.749990 0.000000 4.709574 6.495760 2.090697 2.732694 2.212327 2.950485 4.190819 1.102675 4.045523 2.699184 5.143121 3.647341 4.738451 6.473769 3.112105 2.589326 3.890059 2.351066 4.663515 4.858790 1.803955 0.000000 8.498565 9.052077 2.543650 6.049910 4.654049 6.494300 7.109737 3.918370 1.108519 2.166371 2.186477 7.623238 7.560932 2.775416 4.796835 4.360388 7.023572 5.764932 6.989103 8.037272 4.527659 4.161102 0.000000 9.118100 8.411358 2.544453 6.051640 4.634518 6.866659 6.913104 3.919006 1.108513 2.166388 2.186504 7.943221 7.025504 2.775229 4.415030 4.657817 7.469559 6.370070 6.794239 7.956182 4.170551 4.533392 1.758914 0.000000 6.963036 8.442906 2.089259 5.045245 4.046079 5.375266 6.385132 2.677846 2.202107 1.103096 2.832764 6.091014 6.720660 4.245587 4.544775 4.179783 6.209567 4.619691 6.669221 7.199629 3.038218 2.480469 2.542244 3.104701 0.000000 7.725493 7.731503 2.089380 5.046423 4.021941 5.830338 6.158356 2.677961 2.202130 1.103107 2.833459 6.496684 6.093838 4.245933 4.127190 4.496193 6.721927 5.373528 6.457987 7.105525 2.457113 3.077893 3.104666 2.541779 1.806364 0.000000 10.045723 10.100098 4.058467 7.528948 6.328138 8.222683 8.606726 5.111880 2.176524 2.762336 1.108055 8.981239 8.561199 2.166916 6.323458 6.533890 9.028250 7.611278 8.744842 9.592533 5.060744 5.390572 3.102528 2.552168 3.166834 2.614948 0.000000 9.483643 10.642918 4.058056 7.527687 6.342633 7.912602 8.766514 5.111562 2.176517 2.762528 1.108070 8.697974 9.008567 2.166920 6.597386 6.324035 8.660699 7.109521 8.898057 9.660421 5.360854 5.079743 2.551922 3.102544 2.614348 3.168196 1.769725 0.000000 2.378149 4.741074 6.112935 2.735388 4.187596 2.205926 2.974164 4.736884 8.393336 7.083888 9.599095 1.105044 3.672339 10.899412 4.866184 4.674286 2.575793 3.115494 3.915776 2.387077 4.826983 4.513389 8.446337 8.609480 6.976198 7.177347 9.731254 9.586533 0.000000 2.382142 5.721286 5.157843 2.701296 3.802998 2.197119 3.684350 3.754407 7.272798 5.856517 8.316910 1.106324 4.225970 9.702588 4.666926 4.369814 3.117473 2.536729 4.646258 3.603473 3.792434 3.258716 7.402915 7.651805 5.582698 5.916781 8.411915 8.185022 1.791399 0.000000 6.488996 2.378759 4.519944 2.735329 2.967142 4.190392 2.205340 3.707383 6.537405 5.597064 7.825618 4.731823 1.105344 8.890886 2.369338 3.895486 4.663715 4.862174 2.571258 3.114574 3.338380 4.548421 6.900419 6.174804 6.211049 5.368730 7.733275 8.327734 4.534020 4.748387 0.000000 5.505883 2.382222 5.442597 2.698740 3.674741 3.806244 2.197766 4.253471 7.609385 6.418461 8.822933 3.755505 1.106223 10.046854 3.585726 4.635842 4.355870 4.674212 3.117654 2.539817 3.803864 4.750191 7.969093 7.450520 6.786129 6.150573 8.698969 9.149892 3.281803 3.721042 1.791472 0.000000 10.950961 11.418651 5.017808 8.616831 7.212139 9.069233 9.646001 6.392551 2.798229 4.216190 2.183414 10.148974 9.981850 1.096314 7.239957 6.928247 9.596106 8.295278 9.484515 10.603696 6.826584 6.594224 2.591443 3.133689 4.464724 4.808813 3.091722 2.536468 10.995064 9.849654 9.216105 10.375934 0.000000 11.821848 12.122324 5.812451 9.460417 8.122644 10.015818 10.521431 7.086693 3.487371 4.697738 2.177641 10.937124 10.649558 1.095906 8.110295 8.045627 10.678806 9.277588 10.483349 11.509169 7.277307 7.292662 3.786688 3.786577 4.936291 4.936877 2.504292 2.504285 11.762143 10.479327 9.815438 10.920013 1.766898 0.000000 11.440142 10.915620 5.018153 8.617943 7.199433 9.340422 9.501346 6.392820 2.798248 4.216083 2.183427 10.392251 9.580952 1.096313 6.991816 7.119907 9.928382 8.728224 9.341249 10.542030 6.594067 6.836034 3.134031 2.591267 4.808425 4.464569 2.536498 3.091739 11.121210 10.038600 8.683901 9.981458 1.765839 1.766915 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4678230 0.1672574 0.1268771</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="60">-9.95054 -9.94154 -9.93969 -9.93961 -9.93780 -9.92947 -9.89184 -9.88816 -9.87802 -9.16926 -9.16896 -6.99459 -6.99430 -6.98122 -6.98103 -6.98092 -6.98073 -0.94125 -0.85643 -0.79501 -0.78697 -0.72609 -0.69236 -0.67952 -0.65000 -0.61387 -0.56963 -0.56358 -0.55002 -0.53432 -0.52029 -0.45987 -0.45621 -0.43837 -0.43165 -0.42550 -0.41243 -0.40171 -0.39658 -0.38743 -0.37873 -0.37197 -0.36431 -0.35654 -0.35158 -0.34499 -0.32854 -0.32225 -0.32082 -0.30895 -0.29857 -0.28488 -0.27963 -0.26577 -0.25614 -0.25285 -0.25242 -0.25191 -0.20598 -0.18769</array>
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                        <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">7   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">8   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>
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                        <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
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                        <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>
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                        <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">11  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">35  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="198">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</array>
                     <array dataType="xsd:string"
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                            dictRef="x:label"
                            size="198">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   C  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  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S</array>
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                             dictRef="g:totaloccup"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-110.5568 -117.4026 -99.6585</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.8198 2.9891 -0.4696</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-1.3508 -8.1967 9.5475 -0.8198 2.9891 -0.4696</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-195.7048 -15.6694 8.1631 -115.6303 7.5589 -1.8565 -38.1858 -2.4030 4.5604 -5.0637</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8245.5183 -2671.5856 -295.3892 21.0502 42.7816 -14.8492 -47.6589 7.8732 -37.5161 -2027.1176 -1377.5181 -458.7914 -28.0558 17.6790 0.2907</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="3.459334"
                                 y3="3.726899"
                                 z3="-0.349517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="4.099168"
                                 y3="-3.37873"
                                 z3="-0.773602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.757407"
                                 y3="-0.223174"
                                 z3="0.43468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.98025"
                                 y3="-0.056141"
                                 z3="0.539134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.593563"
                                 y3="-0.350963"
                                 z3="0.942159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.477986"
                                 y3="1.313524"
                                 z3="0.732222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.950469"
                                 y3="-1.160524"
                                 z3="0.534798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 x3="-0.43826"
                                 y3="0.095006"
                                 z3="-0.109898">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.175935"
                                 y3="-0.171166"
                                 z3="0.240335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 x3="-2.856971"
                                 y3="0.160414"
                                 z3="-0.463471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C"
                                 id="a11"
                                 x3="-5.411846"
                                 y3="0.17958"
                                 z3="-0.620372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.821486"
                                 y3="1.957885"
                                 z3="-0.622415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.875444"
                                 y3="-1.926709"
                                 z3="-0.797158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-6.740183"
                                 y3="-0.133595"
                                 z3="0.101918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.484126"
                                 y3="-1.440588"
                                 z3="1.092777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H"
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                                 y3="0.134448"
                                 z3="1.908715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.376099"
                                 y3="1.336274"
                                 z3="1.383885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.700886"
                                 y3="1.921064"
                                 z3="1.232545">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.775612"
                                 y3="-1.868797"
                                 z3="1.372288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.971567"
                                 y3="-0.755832"
                                 z3="0.66011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.261554"
                                 y3="-0.438751"
                                 z3="-1.070875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.353603"
                                 y3="1.18928"
                                 z3="-0.303671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.214766"
                                 y3="0.380277"
                                 z3="1.19963">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.184002"
                                 y3="-1.249529"
                                 z3="0.491331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.794396"
                                 y3="1.249235"
                                 z3="-0.691361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.770262"
                                 y3="-0.395897"
                                 z3="-1.424678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.369443"
                                 y3="-0.382171"
                                 z3="-1.575856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.383256"
                                 y3="1.255592"
                                 z3="-0.888599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.636131"
                                 y3="1.432856"
                                 z3="-1.144155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.938978"
                                 y3="2.050991"
                                 z3="-1.272514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.886717"
                                 y3="-2.380571"
                                 z3="-0.963621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.163982"
                                 y3="-1.298968"
                                 z3="-1.65323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-6.823463"
                                 y3="0.441831"
                                 z3="1.042835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-7.611974"
                                 y3="0.119575"
                                 z3="-0.52862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-6.807782"
                                 y3="-1.207427"
                                 z3="0.358552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                        </bondArray>
                        <formula concise="C10H21Cl2NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">221.01909999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H21Cl2NO/c1-2-3-9-14-10-8-13(6-4-11)7-5-12/h2-10H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,11,9,12,13,6,7,5,10,8,1,2,4,3/E:(4,5)(6,7)(11,12)/rA:35ClClONCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s3s5;;s3s9;s9;s1s6;s2s7;s11;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 7.146972 0.000000 6.590329 6.761431 0.000000 4.157979 4.153636 3.742845 0.000000 5.148789 4.939684 2.408511 1.473855 0.000000 2.820919 5.187773 4.515366 1.470037 2.523022 0.000000 4.992781 2.819905 4.801327 1.470035 2.525141 2.526485 0.000000 5.332852 5.752877 1.462174 2.508641 1.539601 3.270848 3.670895 0.000000 8.593031 8.932742 2.426882 6.164506 4.824210 6.835271 7.200776 3.763473 0.000000 7.254552 7.810865 1.470666 4.944778 3.760783 5.587586 6.038856 2.445293 1.531325 0.000000 9.557964 10.156006 3.824954 7.486194 6.227994 8.084849 8.547433 5.000429 1.546387 2.559759 0.000000 1.900193 5.489517 5.180804 2.472484 3.569637 1.538907 3.328702 3.789319 7.364856 5.958275 8.423190 0.000000 5.701280 1.899059 5.087510 2.466996 3.273405 3.605008 1.538433 3.942117 7.340318 6.109665 8.552595 3.888897 0.000000 10.915007 11.348523 4.994679 8.731730 7.384923 9.352331 9.754523 6.309625 2.568256 3.935155 1.544106 9.814503 9.822621 0.000000 6.134738 4.506473 2.634323 2.112250 1.105417 3.419154 2.544135 2.157608 4.904515 4.018463 6.349985 4.467075 3.086514 7.408149 0.000000 5.268054 5.804212 2.586211 2.147405 1.111541 2.712356 3.223853 2.162835 4.821434 3.978862 6.281007 3.987819 4.244086 7.309391 1.779902 0.000000 2.954099 5.235346 5.448463 2.144952 3.283960 1.109860 2.671350 4.280359 7.785455 6.606553 9.087517 2.172381 3.956598 10.302579 4.019853 3.309699 0.000000 2.975921 6.153390 4.146581 2.113813 2.544129 1.106035 3.397719 3.116503 6.316560 5.172081 7.553610 2.167482 4.506067 8.760799 3.577813 2.347031 1.780793 0.000000 5.894397 2.938799 4.912784 2.147666 2.692614 3.259668 1.110682 4.047514 7.244811 6.262085 8.671852 4.315605 2.172514 9.755774 2.347850 3.200952 3.260859 3.941778 0.000000 4.623485 2.991890 5.758098 2.114130 3.413852 2.553081 1.105495 4.556689 8.179233 6.980751 9.516463 3.214315 2.167042 10.744318 3.580271 3.944551 2.292454 3.556607 1.782189 0.000000 5.631874 5.267613 2.133247 2.786432 2.188889 3.718428 3.662818 1.113372 4.136817 2.732056 5.206803 3.930663 3.482771 6.590994 2.498221 3.092757 4.733823 3.837400 4.151922 4.584339 0.000000 4.580404 6.396461 2.123877 2.776376 2.195805 3.017682 4.140229 1.114518 4.093529 2.711265 5.167748 3.282307 4.514383 6.534747 3.093228 2.546503 4.096356 2.667657 4.685367 4.839363 1.802098 0.000000 8.514197 9.335164 2.643467 6.245394 4.870424 6.773651 7.359121 4.007274 1.107178 2.158205 2.187620 7.437576 7.718835 2.801208 5.040491 4.613521 7.653046 6.113104 7.345307 8.282384 4.631834 4.221727 0.000000 9.159282 8.645488 2.635332 6.278890 4.882191 7.142083 7.135158 4.024901 1.107217 2.158841 2.187656 7.784908 7.207950 2.816206 4.710590 4.936251 8.039785 6.725619 7.042429 8.172241 4.299238 4.609964 1.777329 0.000000 6.735341 8.303376 2.123983 5.100526 4.087455 5.461569 6.349321 2.687326 2.189578 1.114173 2.828471 5.660836 6.499607 4.255673 4.600761 4.220272 6.510701 4.935618 6.708634 7.185056 3.067347 2.472118 2.519601 3.094121 0.000000 7.547271 7.517331 2.124364 5.151636 4.113302 5.926082 6.095159 2.721739 2.190592 1.113966 2.820647 6.119768 5.883125 4.261405 4.244997 4.588000 6.976116 5.693884 6.383508 7.065986 2.533896 3.099949 3.094516 2.529513 1.801332 0.000000 9.815074 9.963814 4.136949 7.654898 6.472930 8.353727 8.618679 5.166556 2.183469 2.800770 1.109195 8.571828 8.424377 2.180744 6.519672 6.706422 9.391360 7.948683 8.788830 9.612161 5.133103 5.408010 3.101278 2.535911 3.174065 2.603610 0.000000 9.197248 10.554929 4.133352 7.614479 6.454073 8.026802 8.792875 5.138708 2.183518 2.786083 1.109308 8.239045 8.851074 2.179959 6.754362 6.465813 9.049696 7.424767 9.024442 9.693144 5.397764 5.063985 2.547988 3.101298 2.596370 3.137281 1.776170 0.000000 2.434203 4.847997 5.858789 2.791508 4.097796 2.208241 3.164591 4.411370 8.094324 6.651527 9.149368 1.100688 3.462041 10.567609 4.816190 4.678476 2.543213 3.103583 4.239563 2.856264 4.324376 4.084570 8.260619 8.427602 6.449063 6.668201 9.196796 9.024747 0.000000 2.443783 5.864914 4.663646 2.779169 3.533312 2.203033 3.821429 3.290716 6.679735 5.218233 7.613283 1.100053 4.114004 9.054795 4.461202 4.044590 3.103642 2.519700 4.802049 3.967961 3.328936 2.633843 6.838958 7.176033 4.835843 5.309177 7.708782 7.375307 1.810772 0.000000 6.336517 2.434619 4.459736 2.769476 3.069781 4.107533 2.205753 3.501834 6.564049 5.404566 7.742171 4.451115 1.100583 8.978178 2.660753 4.120233 4.641550 4.833399 2.551180 3.102077 2.897799 4.265958 7.037758 6.344270 5.929792 5.083203 7.551178 8.128949 4.199437 4.442623 0.000000 5.200601 2.444122 5.453143 2.784295 3.773832 3.603621 2.202776 4.159469 7.663675 6.308502 8.763431 3.433217 1.100078 10.125766 3.839563 4.767834 4.026607 4.564752 3.103110 2.509728 3.579582 4.515095 8.087311 7.654701 6.551397 6.006915 8.582881 8.953531 2.818678 3.587173 1.810202 0.000000 10.884220 11.713241 5.145582 8.832161 7.459956 9.347368 9.917429 6.497685 2.833580 4.252201 2.197202 9.904369 10.152061 1.106063 7.546314 7.219475 10.244385 8.653823 9.878755 10.868006 6.949953 6.650628 2.614130 3.183019 4.460126 4.818594 3.106557 2.542999 10.731643 9.204923 9.373316 10.490387 0.000000 11.645545 12.224934 5.943179 9.653068 8.349577 10.238287 10.692741 7.185966 3.533013 4.755624 2.202858 10.594586 10.688560 1.105302 8.402968 8.314556 11.219437 9.647612 10.745651 11.677236 7.391511 7.340219 3.820449 3.829587 4.950927 4.950839 2.525351 2.527311 11.341228 9.772636 9.831840 10.926950 1.787475 0.000000 11.413265 11.178457 5.145954 8.864964 7.473556 9.629139 9.759956 6.518174 2.830977 4.260941 2.197890 10.183531 9.778440 1.106140 7.332488 7.433431 10.546714 9.107621 9.659530 10.793019 6.744422 6.916587 3.154671 2.627476 4.821284 4.487768 2.547901 3.106626 10.876789 9.475414 8.872357 10.173089 1.785649 1.787382 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4417774 0.1666115 0.1266236</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= 184 184 184 184 184 MxSgAt= 35 MxSgA2= 35.</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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= 43133 LenC2= 7553 LenP2D= 23318.</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= 198 RedAO= T EigKep= 4.33D-03 NBF= 198</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198</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= 181 181 181 181 181 MxSgAt= 35 MxSgA2= 35.</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">-1442.57424023963</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1442.64598738261</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.071747142980</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1442.82294913891</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.176961756307</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1442.82706666799</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004117529071</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1442.83681543049</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009748762506</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1442.83689497180</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000079541304</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1442.83691331719</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018345396</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1442.83709112880</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000177811603</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1442.83709119500</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000066208</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1442.83709129734</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000102339</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1442.83709139381</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000096469</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1442.83709139898</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005174</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1442.83709139905</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000065</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1442.83709139908</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000028</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">-1442.83709140</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.438014093474e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.564430307205e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.603000038121e+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=198153359.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      138608 IEndB=      138608 NGot=   402653184 MDV=   208440026</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   208440026 LenY=   208400381</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=  19701 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">-9.76475751e-01 9.60488222e-02 -3.22716621e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="35">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="35">17 17 8 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 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013403830 0.034873075 0.007853059</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024119585 -0.029186705 0.004396142</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000080997 -0.002448564 0.005120448</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004482475 -0.002377492 0.024584879</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003650489 0.001003318 -0.014616182</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006648748 -0.003967737 -0.007993962</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001298263 0.008311309 -0.007360937</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002886877 -0.009873249 0.015077643</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002864577 0.002689942 -0.004904397</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000724618 -0.007929165 0.015018604</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001618809 0.000519827 -0.001143298</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007195289 -0.022242995 -0.010729610</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016928427 0.017318934 -0.008523646</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006234293 0.000396302 -0.000921912</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001644049 0.004917988 -0.003311187</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001529142 0.002688571 -0.000666775</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001415669 -0.001860005 -0.000355854</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003757757 -0.004135141 -0.003717649</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002187831 -0.000153603 -0.000250510</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004920893 -0.001031970 -0.003096253</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005473956 -0.001072041 -0.004391222</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004857724 0.005839474 -0.001825217</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000624072 0.002470398 -0.002249757</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000685340 0.000491161 -0.003257224</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003758418 0.005971987 -0.003112628</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003594569 -0.000801240 -0.006735340</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000450780 -0.000759998 -0.000487849</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000410932 0.000844666 0.000364424</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002018664 0.000127839 0.001906158</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000342601 -0.001418862 0.004922692</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001615401 0.001872621 0.001886169</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000500669 0.000901185 0.004990912</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000834856 0.003220288 0.005592778</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006163799 0.001207702 -0.002461731</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001012285 -0.006407817 0.000399231</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.034873075</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.007969499</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">-1442.85124445858</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1442.85145070675</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000206248173</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1442.85145102425</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000317501</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1442.85159800068</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000146976427</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1442.85159807652</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000075841</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1442.85159824871</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000172189</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1442.85159836139</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000112679</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1442.85159836354</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002156</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1442.85159836372</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000177</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1442.85159836374</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</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">-1442.85159836</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.437534800459e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.538862897351e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.590414869312e+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=198153359.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      138608 IEndB=      138608 NGot=   402653184 MDV=   208440026</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   208440026 LenY=   208400381</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=  19701 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="198">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="198">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="198">-100.685597 -100.685419 -18.765165 -14.014992 -9.957734 -9.957388 -9.948674 -9.946720 -9.946675 -9.944282 -9.937073 -9.897940 -9.893270 -9.884957 -9.164197 -9.164023 -6.989722 -6.989563 -6.976506 -6.976324 -6.976276 -6.976088 -0.935449 -0.862347 -0.771516 -0.763720 -0.725349 -0.696586 -0.687612 -0.654123 -0.623704 -0.576000 -0.571978 -0.552935 -0.533620 -0.521356 -0.466359 -0.462465 -0.437948 -0.433048 -0.422586 -0.412842 -0.406365 -0.399421 -0.387232 -0.379017 -0.367904 -0.362570 -0.356417 -0.350487 -0.343142 -0.331804 -0.327089 -0.325960 -0.311033 -0.299304 -0.293486 -0.283777 -0.270294 -0.256454 -0.253118 -0.252380 -0.251567 -0.209924 -0.184449 -0.033317 -0.023448 0.041883 0.063962 0.067462 0.079231 0.081871 0.088727 0.091739 0.103381 0.112866 0.113495 0.122633 0.127771 0.134287 0.140693 0.144760 0.151188 0.153918 0.154318 0.159402 0.162608 0.174776 0.182783 0.185309 0.190146 0.190977 0.200232 0.201225 0.216021 0.224698 0.226176 0.236061 0.240792 0.251465 0.261283 0.264046 0.271728 0.272917 0.282099 0.287834 0.295080 0.299724 0.311026 0.313885 0.340986 0.342236 0.349265 0.362655 0.369282 0.374663 0.397324 0.400436 0.411147 0.419828 0.430997 0.437474 0.455354 0.462071 0.475584 0.484993 0.499396 0.519116 0.560912 0.615521 0.616800 0.682835 0.699600 0.706052 0.711461 0.722748 0.748727 0.775069 0.813315 0.833834 0.853161 0.868630 0.869264 0.878401 0.893753 0.904694 0.922938 0.945208 0.947335 0.960956 0.984467 0.989833 0.992900 1.010452 1.020121 1.041953 1.050244 1.079329 1.082056 1.085935 1.095208 1.099795 1.115555 1.128360 1.133656 1.160354 1.177766 1.183466 1.221139 1.228278 1.237105 1.343607 1.377575 1.418894 1.441482 1.759562 5.906584 5.906714 5.907674 5.909073 5.923738 5.927724 8.642574 8.678236 22.449758 22.476019 22.489056 22.519478 22.567478 22.579814 22.614928 22.617450 22.640807 22.661837 31.493660 41.537145 217.513224 217.554487</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="198">137.017172 137.017169 29.117933 22.049773 15.957723 15.957739 15.958658 15.958548 15.958844 15.959351 15.958006 15.959232 15.957364 15.957773 21.398415 21.398409 20.480141 20.480114 20.497327 20.497333 20.497636 20.497650 2.467422 1.753450 2.260769 2.452851 1.421231 1.643530 2.140892 1.663105 1.908883 1.604211 1.699121 1.525472 1.311770 1.253991 1.114125 1.094624 1.115424 1.294284 1.102016 1.191304 1.205773 1.289935 1.294667 1.097544 1.353514 1.325522 1.641712 1.511541 1.231750 1.384327 1.472279 1.225800 1.143736 1.356902 1.365152 1.045534 2.041151 2.330719 2.337744 2.296871 2.300018 2.137974 1.826454 2.475390 2.539073 1.681765 1.056099 1.090372 1.141582 1.205926 1.121114 1.183080 1.559866 1.378065 1.314122 1.192102 1.192569 1.222911 1.376731 1.204061 1.212803 1.230240 1.245870 1.221548 1.454944 0.838001 1.262445 1.262989 1.311586 1.349843 1.482876 1.483372 1.286762 1.351175 1.262365 1.551904 1.452989 1.680409 1.144487 1.117752 1.167170 1.478475 1.296653 1.675427 1.400130 1.392452 1.522192 1.300312 1.783701 1.690232 2.074517 1.876226 2.242859 1.418624 2.657408 2.678224 2.115730 2.389666 2.024447 2.076837 2.175615 2.094322 2.537515 1.949717 2.337347 1.749609 2.151375 2.654658 3.046893 2.578358 3.039013 3.155918 3.177348 3.230817 2.540872 2.737810 2.718933 2.925940 2.911308 3.027420 2.867672 3.000871 2.902804 2.736897 2.985489 2.963835 2.881658 2.812757 3.018447 2.921151 2.969266 3.305961 2.871434 2.662349 2.633724 2.570009 2.602791 2.682431 2.676555 2.563774 2.679645 2.664991 2.656182 2.702908 2.634183 2.688998 2.757380 2.844878 2.896104 2.815013 2.778682 3.002277 3.682311 5.099905 16.522293 16.522572 16.531552 16.527875 16.557768 16.564188 34.751142 34.770589 57.407978 57.405676 57.408219 57.411444 57.385554 57.395380 57.387073 57.385727 57.386888 57.373480 80.071775 105.845965 561.685644 561.730978</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.437534800459D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3340.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-25T14:44:05.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="35">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="35">Cl Cl O 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 H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="35">-0.026840 -0.026861 -0.260699 -0.124912 -0.413792 -0.334242 -0.332666 -0.255056 -0.369489 -0.260048 -0.352318 -0.620053 -0.617232 -0.699410 0.228359 0.229222 0.233290 0.237348 0.234154 0.232564 0.200567 0.191562 0.208422 0.208160 0.187108 0.187803 0.193757 0.194074 0.264404 0.274244 0.266428 0.273354 0.215026 0.218862 0.214907</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="60">-9.95739 -9.94867 -9.94672 -9.94667 -9.94428 -9.93707 -9.89794 -9.89327 -9.88496 -9.16420 -9.16402 -6.98972 -6.98956 -6.97651 -6.97632 -6.97628 -6.97609 -0.93545 -0.86235 -0.77152 -0.76372 -0.72535 -0.69659 -0.68761 -0.65412 -0.62370 -0.57600 -0.57198 -0.55294 -0.53362 -0.52136 -0.46636 -0.46247 -0.43795 -0.43305 -0.42259 -0.41284 -0.40637 -0.39942 -0.38723 -0.37902 -0.36790 -0.36257 -0.35642 -0.35049 -0.34314 -0.33180 -0.32709 -0.32596 -0.31103 -0.29930 -0.29349 -0.28378 -0.27029 -0.25645 -0.25312 -0.25238 -0.25157 -0.20992 -0.18445</array>
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                           <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">4   N  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">5   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">6   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">7   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  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="198">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="198">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   C  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  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="198">0.74383 1.22405 0.97390 1.01252 1.07945 0.92974 1.80054 1.78485 1.80205 0.22803 0.22921 0.22793 0.88934 0.69004 0.90813 0.93901 0.63352 0.98142 0.74383 1.22405 0.97390 1.01250 1.07959 0.92960 1.79413 1.79075 1.80256 0.22850 0.22876 0.22790 0.80809 0.76510 0.91451 0.80949 0.75163 0.99219 1.13239 0.85938 0.94294 0.91936 0.94003 1.31317 1.15817 0.15840 0.45346 0.39614 1.15914 0.83131 0.80614 0.68948 0.91783 0.90397 1.25109 0.05443 0.03490 0.46298 1.17433 0.81420 0.73401 0.64222 0.78345 0.94711 0.90289 0.03240 0.22575 0.15981 1.17435 0.81427 0.73672 0.61001 0.94774 0.79831 0.88504 0.19861 0.07106 0.10260 1.17435 0.81427 0.73699 0.60869 0.88180 0.85480 0.89357 0.16569 0.09284 0.11277 1.17445 0.81412 0.74962 0.59380 0.73932 0.93595 0.89994 0.00430 0.18306 0.13103 1.17429 0.81423 0.72665 0.60939 0.85082 0.92362 0.89025 0.04064 0.19777 0.14335 1.17444 0.81417 0.74599 0.60572 0.79374 0.93122 0.85006 0.02553 0.17824 0.12518 1.17430 0.81433 0.72413 0.60606 0.85145 0.91303 0.88626 0.05536 0.17377 0.14848 1.17456 0.81400 0.74318 0.75782 0.93676 0.70228 0.92171 0.25898 0.11102 0.14670 1.17456 0.81401 0.74283 0.75714 0.84823 0.78553 0.92847 0.20273 0.15213 0.15799 1.17426 0.81437 0.72536 0.68376 0.87892 0.91616 0.90485 0.15734 0.22544 0.20442 0.51395 0.25556 0.51227 0.25896 0.51231 0.25371 0.51283 0.25025 0.51195 0.25270 0.51340 0.25393 0.51370 0.29730 0.51571 0.29781 0.51166 0.28220 0.51160 0.28122 0.51480 0.30340 0.51488 0.30225 0.51379 0.29317 0.51373 0.29406 0.51187 0.22498 0.51106 0.22417 0.51192 0.22212 0.51075 0.22734 0.51070 0.27730 0.51118 0.27197 0.51066 0.27736</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="35">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="35">Cl Cl O 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 H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="35">-0.077539 -0.077061 -0.273436 -0.111263 -0.416180 -0.338700 -0.335775 -0.225593 -0.371017 -0.244276 -0.347174 -0.567022 -0.563626 -0.684874 0.230489 0.228770 0.233976 0.236922 0.235347 0.232674 0.189006 0.186483 0.206143 0.207184 0.181804 0.182872 0.193039 0.192210 0.263152 0.264775 0.265964 0.261903 0.211997 0.216848 0.211980</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">-1.10454891e+00 7.56967226e-02 -1.60520729e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.8075 0.1924 -0.4080</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.8435</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-110.4534 -120.8953 -100.8707</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.4545 6.1849 -0.5351</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.2864 -10.1555 9.8691 -0.4545 6.1849 -0.5351</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-204.1596 -21.5605 30.6473 -121.5472 10.7747 17.0936 -37.6759 -0.9980 24.0443 -7.2221</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8149.1406 -2773.0419 -396.4628 88.2872 192.2078 17.1055 -55.6880 104.2151 -45.1534 -2041.8341 -1395.8833 -495.2494 -35.8580 87.5428 17.0282</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">-1442.8515984</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.735E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">6.669E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">0.2129316,-7.5503691,7.3374374,-0.337891,4.5983446,-0.3978006</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C10H21Cl2N1O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.1045489 0.0756967 -0.1605207</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="3.45933422"
                        y3="3.72689948"
                        z3="-0.3495172">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000000406 0.000002880 0.000017996</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000004944 -0.000001150 -0.000015672</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000002045 0.000002056 0.000002078</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000006190 -0.000015521 0.000001632</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000003710 0.000002842 0.000004377</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000007305 -0.000012967 -0.000000814</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000005134 0.000003825 0.000004271</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000015847 -0.000000250 0.000006936</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000019530 -0.000005902 0.000007225</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000012024 0.000000931 0.000004566</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000005627 0.000009277 0.000000947</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000005252 -0.000004225 0.000003930</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000012218 0.000007049 -0.000019007</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000000518 -0.000001445 0.000001819</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000000548 -0.000005388 -0.000011539</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000001000 -0.000009790 0.000002358</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000005318 -0.000001685 0.000000728</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000000164 -0.000004739 0.000002142</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000001051 0.000000329 -0.000017773</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000007253 -0.000007737 -0.000003549</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000002201 0.000005702 -0.000002327</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000002759 0.000003592 -0.000001948</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000002467 -0.000005293 0.000003589</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000003474 -0.000000889 -0.000002359</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000000536 0.000003307 0.000007155</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000000358 0.000006422 -0.000000868</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000000786 0.000006509 0.000001829</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000000872 0.000003459 0.000010785</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000000506 0.000003767 -0.000001671</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000002895 0.000006573 0.000004363</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000000602 0.000004593 -0.000012876</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000000004 0.000006161 -0.000012434</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000001203 -0.000004743 0.000007134</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000001911 0.000002540 0.000006119</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000000897 -0.000000089 0.000000857</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="4.09916832"
                        y3="-3.37873047"
                        z3="-0.773602"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.75740674"
                        y3="-0.22317433"
                        z3="0.4346799"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.98025001"
                        y3="-0.05614131"
                        z3="0.53913393"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.5935631"
                        y3="-0.35096257"
                        z3="0.94215855"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.4779862"
                        y3="1.31352402"
                        z3="0.73222202"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.95046899"
                        y3="-1.16052358"
                        z3="0.53479829"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.43825982"
                        y3="0.09500567"
                        z3="-0.10989849"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.17593549"
                        y3="-0.17116586"
                        z3="0.24033508"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.85697143"
                        y3="0.16041395"
                        z3="-0.46347129"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-5.41184591"
                        y3="0.17958044"
                        z3="-0.62037155"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.82148593"
                        y3="1.95788534"
                        z3="-0.62241531"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.87544355"
                        y3="-1.92670855"
                        z3="-0.79715841"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-6.74018345"
                        y3="-0.13359549"
                        z3="0.10191827"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.48412591"
                        y3="-1.44058801"
                        z3="1.09277746"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.33730422"
                        y3="0.13444824"
                        z3="1.90871511"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.37609901"
                        y3="1.33627408"
                        z3="1.38388544"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.70088579"
                        y3="1.92106415"
                        z3="1.23254535"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.77561239"
                        y3="-1.86879734"
                        z3="1.37228767"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.97156734"
                        y3="-0.75583241"
                        z3="0.66010993"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.26155389"
                        y3="-0.43875069"
                        z3="-1.07087495"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.35360258"
                        y3="1.18927951"
                        z3="-0.30367144"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.21476615"
                        y3="0.38027718"
                        z3="1.19962954"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.18400168"
                        y3="-1.2495285"
                        z3="0.49133117"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.79439574"
                        y3="1.24923542"
                        z3="-0.69136145"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.77026196"
                        y3="-0.39589732"
                        z3="-1.42467825"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.3694433"
                        y3="-0.38217139"
                        z3="-1.57585619"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.38325576"
                        y3="1.25559183"
                        z3="-0.88859931"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.63613087"
                        y3="1.43285594"
                        z3="-1.14415504"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.93897767"
                        y3="2.05099136"
                        z3="-1.27251368"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.88671678"
                        y3="-2.38057148"
                        z3="-0.96362125"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.1639821"
                        y3="-1.29896816"
                        z3="-1.65323016"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-6.82346335"
                        y3="0.44183084"
                        z3="1.04283514"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-7.61197375"
                        y3="0.11957537"
                        z3="-0.52861963"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-6.80778237"
                        y3="-1.20742734"
                        z3="0.35855174"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">221.01909999999992</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H21Cl2NO/c1-2-3-9-14-10-8-13(6-4-11)7-5-12/h2-10H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,11,9,12,13,6,7,5,10,8,1,2,4,3/E:(4,5)(6,7)(11,12)/rA:35ClClONCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s3s5;;s3s9;s9;s1s6;s2s7;s11;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;/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-KIMIK2079</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000214165</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">25-Nov-2017</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">99</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C10H21Cl2NO)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="3.45933"
                        y3="3.7269"
                        z3="-0.34952"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="4.09917"
                        y3="-3.37873"
                        z3="-0.7736"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.75741"
                        y3="-0.22317"
                        z3="0.43468"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.98025"
                        y3="-0.05614"
                        z3="0.53913"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.59356"
                        y3="-0.35096"
                        z3="0.94216"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.47799"
                        y3="1.31352"
                        z3="0.73222"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.95047"
                        y3="-1.16052"
                        z3="0.5348"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.43826"
                        y3="0.09501"
                        z3="-0.1099"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.17593"
                        y3="-0.17117"
                        z3="0.24034"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.85697"
                        y3="0.16041"
                        z3="-0.46347"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-5.41185"
                        y3="0.17958"
                        z3="-0.62037"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.82149"
                        y3="1.95789"
                        z3="-0.62242"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.87544"
                        y3="-1.92671"
                        z3="-0.79716"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-6.74018"
                        y3="-0.1336"
                        z3="0.10192"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.48413"
                        y3="-1.44059"
                        z3="1.09278"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.3373"
                        y3="0.13445"
                        z3="1.90872"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.3761"
                        y3="1.33627"
                        z3="1.38389"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.70089"
                        y3="1.92106"
                        z3="1.23255"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.77561"
                        y3="-1.8688"
                        z3="1.37229"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.97157"
                        y3="-0.75583"
                        z3="0.66011"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.26155"
                        y3="-0.43875"
                        z3="-1.07088"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.3536"
                        y3="1.18928"
                        z3="-0.30367"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.21477"
                        y3="0.38028"
                        z3="1.19963"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.1840"
                        y3="-1.24953"
                        z3="0.49133"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.7944"
                        y3="1.24924"
                        z3="-0.69136"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.77026"
                        y3="-0.3959"
                        z3="-1.42468"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.36944"
                        y3="-0.38217"
                        z3="-1.57586"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.38326"
                        y3="1.25559"
                        z3="-0.8886"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.63613"
                        y3="1.43286"
                        z3="-1.14416"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.93898"
                        y3="2.05099"
                        z3="-1.27251"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.88672"
                        y3="-2.38057"
                        z3="-0.96362"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.16398"
                        y3="-1.29897"
                        z3="-1.65323"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-6.82346"
                        y3="0.44183"
                        z3="1.04283"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-7.61197"
                        y3="0.11958"
                        z3="-0.52862"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-6.80778"
                        y3="-1.20743"
                        z3="0.35855"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
               </bondArray>
               <formula concise="C10H21Cl2NO"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">221.01909999999992</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/C10H21Cl2NO/c1-2-3-9-14-10-8-13(6-4-11)7-5-12/h2-10H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,11,9,12,13,6,7,5,10,8,1,2,4,3/E:(4,5)(6,7)(11,12)/rA:35ClClONCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s3s5;;s3s9;s9;s1s6;s2s7;s11;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;/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-13356.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=000214165-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000214165</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">35 35 16 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 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">34.9688527 34.9688527 15.9949146 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 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">3 3 0 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 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">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 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000214 0.000033 0.093238 0.028615</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-5.499367e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1068.0617051702</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">198</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">444</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">198</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">65</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">65</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="3.459334"
                                 y3="3.726899"
                                 z3="-0.349517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="4.099168"
                                 y3="-3.37873"
                                 z3="-0.773602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.757407"
                                 y3="-0.223174"
                                 z3="0.43468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.98025"
                                 y3="-0.056141"
                                 z3="0.539134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.593563"
                                 y3="-0.350963"
                                 z3="0.942159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.477986"
                                 y3="1.313524"
                                 z3="0.732222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.950469"
                                 y3="-1.160524"
                                 z3="0.534798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.43826"
                                 y3="0.095006"
                                 z3="-0.109898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.175935"
                                 y3="-0.171166"
                                 z3="0.240335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.856971"
                                 y3="0.160414"
                                 z3="-0.463471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-5.411846"
                                 y3="0.17958"
                                 z3="-0.620372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.821486"
                                 y3="1.957885"
                                 z3="-0.622415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.875444"
                                 y3="-1.926709"
                                 z3="-0.797158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-6.740183"
                                 y3="-0.133595"
                                 z3="0.101918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.484126"
                                 y3="-1.440588"
                                 z3="1.092777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.337304"
                                 y3="0.134448"
                                 z3="1.908715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.376099"
                                 y3="1.336274"
                                 z3="1.383885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.700886"
                                 y3="1.921064"
                                 z3="1.232545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.775612"
                                 y3="-1.868797"
                                 z3="1.372288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.971567"
                                 y3="-0.755832"
                                 z3="0.66011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.261554"
                                 y3="-0.438751"
                                 z3="-1.070875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.353603"
                                 y3="1.18928"
                                 z3="-0.303671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.214766"
                                 y3="0.380277"
                                 z3="1.19963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.184002"
                                 y3="-1.249529"
                                 z3="0.491331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.794396"
                                 y3="1.249235"
                                 z3="-0.691361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.770262"
                                 y3="-0.395897"
                                 z3="-1.424678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.369443"
                                 y3="-0.382171"
                                 z3="-1.575856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.383256"
                                 y3="1.255592"
                                 z3="-0.888599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.636131"
                                 y3="1.432856"
                                 z3="-1.144155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.938978"
                                 y3="2.050991"
                                 z3="-1.272514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.886717"
                                 y3="-2.380571"
                                 z3="-0.963621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.163982"
                                 y3="-1.298968"
                                 z3="-1.65323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-6.823463"
                                 y3="0.441831"
                                 z3="1.042835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-7.611974"
                                 y3="0.119575"
                                 z3="-0.52862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-6.807782"
                                 y3="-1.207427"
                                 z3="0.358552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                        </bondArray>
                        <formula concise="C10H21Cl2NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">221.01909999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H21Cl2NO/c1-2-3-9-14-10-8-13(6-4-11)7-5-12/h2-10H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,11,9,12,13,6,7,5,10,8,1,2,4,3/E:(4,5)(6,7)(11,12)/rA:35ClClONCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s3s5;;s3s9;s9;s1s6;s2s7;s11;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 7.146971 0.000000 6.590328 6.761431 0.000000 4.157978 4.153635 3.742845 0.000000 5.148789 4.939684 2.408511 1.473855 0.000000 2.820919 5.187773 4.515366 1.470036 2.523022 0.000000 4.992781 2.819904 4.801327 1.470036 2.525141 2.526486 0.000000 5.332851 5.752877 1.462174 2.508641 1.539601 3.270847 3.670895 0.000000 8.593030 8.932741 2.426881 6.164505 4.824209 6.835270 7.200776 3.763472 0.000000 7.254551 7.810864 1.470665 4.944777 3.760783 5.587585 6.038856 2.445292 1.531324 0.000000 9.557964 10.156005 3.824954 7.486194 6.227995 8.084849 8.547433 5.000429 1.546388 2.559760 0.000000 1.900193 5.489516 5.180804 2.472484 3.569637 1.538907 3.328701 3.789319 7.364855 5.958275 8.423190 0.000000 5.701280 1.899058 5.087511 2.466997 3.273405 3.605008 1.538433 3.942118 7.340318 6.109665 8.552595 3.888897 0.000000 10.915006 11.348523 4.994678 8.731730 7.384923 9.352330 9.754522 6.309624 2.568256 3.935155 1.544105 9.814503 9.822621 0.000000 6.134737 4.506472 2.634323 2.112250 1.105416 3.419153 2.544135 2.157608 4.904514 4.018463 6.349985 4.467074 3.086514 7.408149 0.000000 5.268053 5.804211 2.586211 2.147405 1.111541 2.712356 3.223854 2.162835 4.821433 3.978861 6.281007 3.987819 4.244087 7.309390 1.779902 0.000000 2.954099 5.235345 5.448463 2.144952 3.283961 1.109860 2.671350 4.280358 7.785454 6.606552 9.087517 2.172380 3.956597 10.302578 4.019853 3.309699 0.000000 2.975920 6.153389 4.146581 2.113812 2.544130 1.106035 3.397719 3.116502 6.316560 5.172081 7.553610 2.167482 4.506067 8.760798 3.577813 2.347032 1.780792 0.000000 5.894396 2.938799 4.912784 2.147666 2.692614 3.259668 1.110682 4.047514 7.244810 6.262084 8.671852 4.315604 2.172514 9.755774 2.347850 3.200951 3.260859 3.941778 0.000000 4.623484 2.991890 5.758097 2.114130 3.413851 2.553080 1.105495 4.556689 8.179232 6.980750 9.516463 3.214314 2.167041 10.744317 3.580270 3.944551 2.292453 3.556606 1.782189 0.000000 5.631874 5.267613 2.133248 2.786432 2.188890 3.718428 3.662818 1.113373 4.136817 2.732056 5.206803 3.930664 3.482771 6.590994 2.498221 3.092757 4.733823 3.837400 4.151922 4.584339 0.000000 4.580404 6.396462 2.123877 2.776376 2.195806 3.017682 4.140230 1.114518 4.093529 2.711264 5.167748 3.282307 4.514384 6.534746 3.093229 2.546502 4.096356 2.667657 4.685367 4.839363 1.802099 0.000000 8.514197 9.335163 2.643466 6.245393 4.870424 6.773651 7.359121 4.007273 1.107178 2.158206 2.187621 7.437576 7.718836 2.801208 5.040491 4.613521 7.653046 6.113104 7.345307 8.282383 4.631834 4.221727 0.000000 9.159282 8.645488 2.635332 6.278890 4.882192 7.142083 7.135159 4.024902 1.107218 2.158842 2.187656 7.784908 7.207951 2.816205 4.710590 4.936251 8.039786 6.725620 7.042429 8.172241 4.299238 4.609965 1.777330 0.000000 6.735341 8.303376 2.123983 5.100526 4.087455 5.461569 6.349321 2.687326 2.189577 1.114173 2.828471 5.660836 6.499608 4.255672 4.600761 4.220271 6.510701 4.935618 6.708633 7.185056 3.067347 2.472118 2.519600 3.094121 0.000000 7.547270 7.517331 2.124364 5.151636 4.113302 5.926082 6.095159 2.721739 2.190591 1.113966 2.820647 6.119768 5.883125 4.261405 4.244997 4.588000 6.976116 5.693883 6.383508 7.065986 2.533896 3.099949 3.094516 2.529514 1.801332 0.000000 9.815073 9.963813 4.136948 7.654898 6.472929 8.353727 8.618679 5.166556 2.183468 2.800770 1.109194 8.571828 8.424377 2.180744 6.519672 6.706422 9.391359 7.948683 8.788830 9.612161 5.133102 5.408009 3.101279 2.535911 3.174064 2.603610 0.000000 9.197248 10.554929 4.133352 7.614479 6.454073 8.026802 8.792875 5.138708 2.183519 2.786084 1.109308 8.239045 8.851075 2.179958 6.754362 6.465813 9.049696 7.424768 9.024441 9.693144 5.397764 5.063985 2.547989 3.101298 2.596370 3.137281 1.776170 0.000000 2.434202 4.847997 5.858789 2.791508 4.097797 2.208242 3.164591 4.411371 8.094324 6.651527 9.149368 1.100688 3.462041 10.567609 4.816189 4.678476 2.543213 3.103582 4.239563 2.856264 4.324376 4.084571 8.260619 8.427602 6.449063 6.668201 9.196796 9.024748 0.000000 2.443783 5.864913 4.663647 2.779168 3.533313 2.203033 3.821429 3.290716 6.679735 5.218233 7.613283 1.100054 4.114004 9.054795 4.461202 4.044591 3.103642 2.519700 4.802049 3.967960 3.328936 2.633843 6.838958 7.176034 4.835843 5.309177 7.708781 7.375308 1.810772 0.000000 6.336516 2.434619 4.459736 2.769476 3.069781 4.107532 2.205752 3.501834 6.564048 5.404566 7.742171 4.451114 1.100582 8.978178 2.660752 4.120232 4.641549 4.833399 2.551180 3.102077 2.897799 4.265959 7.037758 6.344271 5.929792 5.083204 7.551178 8.128949 4.199437 4.442622 0.000000 5.200600 2.444121 5.453143 2.784295 3.773832 3.603621 2.202776 4.159469 7.663675 6.308502 8.763431 3.433216 1.100078 10.125765 3.839562 4.767834 4.026607 4.564751 3.103111 2.509728 3.579582 4.515096 8.087311 7.654701 6.551397 6.006915 8.582881 8.953531 2.818678 3.587172 1.810202 0.000000 10.884219 11.713240 5.145581 8.832160 7.459955 9.347368 9.917429 6.497684 2.833580 4.252201 2.197202 9.904369 10.152062 1.106063 7.546314 7.219475 10.244384 8.653823 9.878754 10.868006 6.949953 6.650628 2.614130 3.183019 4.460125 4.818594 3.106557 2.542998 10.731643 9.204923 9.373316 10.490386 0.000000 11.645545 12.224934 5.943179 9.653069 8.349577 10.238287 10.692741 7.185966 3.533014 4.755625 2.202858 10.594587 10.688561 1.105302 8.402968 8.314556 11.219438 9.647612 10.745651 11.677236 7.391512 7.340219 3.820450 3.829587 4.950927 4.950839 2.525351 2.527312 11.341228 9.772637 9.831840 10.926950 1.787476 0.000000 11.413264 11.178456 5.145953 8.864963 7.473556 9.629139 9.759955 6.518174 2.830977 4.260941 2.197889 10.183531 9.778440 1.106140 7.332487 7.433430 10.546713 9.107620 9.659530 10.793018 6.744422 6.916587 3.154671 2.627475 4.821283 4.487768 2.547901 3.106626 10.876789 9.475414 8.872357 10.173088 1.785649 1.787382 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C10H21Cl2NO</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="2.963165"
                                 y3="3.735367"
                                 z3="-0.33405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="3.726662"
                                 y3="-3.370111"
                                 z3="-0.425952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.209602"
                                 y3="-0.264675"
                                 z3="0.487276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.520767"
                                 y3="-0.029659"
                                 z3="0.68224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.128563"
                                 y3="-0.330064"
                                 z3="1.061416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.991361"
                                 y3="1.355427"
                                 z3="0.827442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.50812"
                                 y3="-1.116504"
                                 z3="0.752294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.881458"
                                 y3="0.051703"
                                 z3="-0.036073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.622532"
                                 y3="-0.262395"
                                 z3="0.227439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.290491"
                                 y3="0.06038"
                                 z3="-0.455525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-5.840191"
                                 y3="0.029178"
                                 z3="-0.680089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.361005"
                                 y3="1.945489"
                                 z3="-0.544937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.481174"
                                 y3="-1.94155"
                                 z3="-0.545915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-7.18239"
                                 y3="-0.274561"
                                 z3="0.020273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.032377"
                                 y3="-1.413736"
                                 z3="1.257243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.161315"
                                 y3="0.192853"
                                 z3="1.99846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.871107"
                                 y3="1.42202"
                                 z3="1.500793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.19153"
                                 y3="1.971024"
                                 z3="1.279797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.32199"
                                 y3="-1.790225"
                                 z3="1.615468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.518931"
                                 y3="-0.689391"
                                 z3="0.886296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.670479"
                                 y3="-0.520615"
                                 z3="-0.96749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.808951"
                                 y3="1.137704"
                                 z3="-0.275853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.695938"
                                 y3="0.329862"
                                 z3="1.160009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.620281"
                                 y3="-1.328689"
                                 z3="0.52567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.239049"
                                 y3="1.139062"
                                 z3="-0.729714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.169102"
                                 y3="-0.536009"
                                 z3="-1.388533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.763154"
                                 y3="-0.573148"
                                 z3="-1.608303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.821427"
                                 y3="1.092717"
                                 z3="-0.994886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.197632"
                                 y3="1.412011"
                                 z3="-1.021352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.494979"
                                 y3="1.994958"
                                 z3="-1.22145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.504606"
                                 y3="-2.419033"
                                 z3="-0.717985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.782706"
                                 y3="-1.347152"
                                 z3="-1.421096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-7.300108"
                                 y3="0.34009"
                                 z3="0.932261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-8.040767"
                                 y3="-0.064164"
                                 z3="-0.643516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-7.239866"
                                 y3="-1.337095"
                                 z3="0.322372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                        </bondArray>
                        <formula concise="C10H21Cl2NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">221.01909999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H21Cl2NO/c1-2-3-9-14-10-8-13(6-4-11)7-5-12/h2-10H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,11,9,12,13,6,7,5,10,8,1,2,4,3/E:(4,5)(6,7)(11,12)/rA:35ClClONCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s3s5;;s3s9;s9;s1s6;s2s7;s11;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4417774 0.1666115 0.1266236</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= 43133 LenC2= 7553 LenP2D= 23318.</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= 198 RedAO= T EigKep= 4.33D-03 NBF= 198</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198</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= 181 185 185 185 185 MxSgAt= 35 MxSgA2= 35.</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">-1442.59675536833</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1442.65102214591</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.054266777582</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1442.82291695868</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.171894812768</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1442.83627816960</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.013361210925</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1442.85120853246</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014930362860</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1442.85140343772</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000194905261</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1442.85144172371</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000038285988</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1442.85144528497</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003561258</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1442.85153642370</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000091138730</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1442.85153655041</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000126717</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1442.85153659540</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000044983</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1442.85153670601</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000110617</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1442.85153670923</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003212</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1442.85153670956</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000334</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1442.85153670958</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000016</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1442.85153671</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.437535074446e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.538863629228e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.590415312903e+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=198153691.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      138940 IEndB=      138940 NGot=   402653184 MDV=   208439694</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   208439694 LenY=   208400049</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=  19701 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=    35.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     36 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=11111111111111111111111111111111111</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= 402652632 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=198025033.</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= 19701 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 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 0 Test12= 8.65D-15 1.00D-09 XBig12= 1.76D+02 6.53D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 105 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 1 Test12= 8.65D-15 1.00D-09 XBig12= 1.62D+01 8.53D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 2 Test12= 8.65D-15 1.00D-09 XBig12= 8.13D-02 2.85D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 3 Test12= 8.65D-15 1.00D-09 XBig12= 4.20D-05 5.71D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">49 vectors produced by pass 4 Test12= 8.65D-15 1.00D-09 XBig12= 1.77D-09 4.16D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 8.65D-15 1.00D-09 XBig12= 1.16D-13 3.37D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 8.65D-15 1.00D-09 XBig12= 8.57D-17 1.22D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 473 with 108 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 144.48 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">166.949 -3.454 158.158 -0.994 -0.152 108.332</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">215.508 -7.219 252.717 -2.523 0.218 174.714</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">PT1660.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-25T14:51:13.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="65">-100.68560 -100.68540 -18.76516 -14.01497 -9.95773 -9.95738 -9.94867 -9.94672 -9.94667 -9.94428 -9.93707 -9.89794 -9.89327 -9.88496 -9.16420 -9.16401 -6.98972 -6.98955 -6.97651 -6.97631 -6.97628 -6.97607 -0.93545 -0.86234 -0.77151 -0.76372 -0.72535 -0.69658 -0.68761 -0.65412 -0.62370 -0.57600 -0.57198 -0.55293 -0.53362 -0.52136 -0.46636 -0.46246 -0.43795 -0.43305 -0.42258 -0.41284 -0.40636 -0.39942 -0.38723 -0.37901 -0.36790 -0.36257 -0.35641 -0.35048 -0.34314 -0.33180 -0.32709 -0.32596 -0.31103 -0.29930 -0.29349 -0.28378 -0.27029 -0.25645 -0.25311 -0.25238 -0.25156 -0.20992 -0.18444</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="133">-0.03331 -0.02344 0.04189 0.06397 0.06749 0.07923 0.08187 0.08872 0.09174 0.10339 0.11287 0.11350 0.12263 0.12777 0.13429 0.14069 0.14476 0.15119 0.15392 0.15431 0.15940 0.16262 0.17478 0.18279 0.18531 0.19015 0.19098 0.20024 0.20124 0.21602 0.22470 0.22618 0.23606 0.24080 0.25146 0.26130 0.26404 0.27173 0.27292 0.28211 0.28785 0.29508 0.29973 0.31103 0.31388 0.34099 0.34224 0.34927 0.36265 0.36929 0.37467 0.39733 0.40046 0.41115 0.41983 0.43100 0.43747 0.45536 0.46208 0.47559 0.48499 0.49940 0.51911 0.56092 0.61552 0.61681 0.68284 0.69961 0.70605 0.71145 0.72275 0.74874 0.77509 0.81334 0.83384 0.85316 0.86864 0.86926 0.87840 0.89376 0.90469 0.92294 0.94522 0.94733 0.96096 0.98447 0.98984 0.99290 1.01046 1.02012 1.04196 1.05024 1.07933 1.08206 1.08594 1.09521 1.09980 1.11555 1.12836 1.13366 1.16036 1.17777 1.18347 1.22114 1.22828 1.23712 1.34361 1.37758 1.41890 1.44147 1.75956 5.90657 5.90672 5.90767 5.90907 5.92376 5.92775 8.64258 8.67824 22.44976 22.47602 22.48906 22.51948 22.56748 22.57982 22.61493 22.61745 22.64081 22.66184 31.49368 41.53715 217.51323 217.55449</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="35">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="35">Cl Cl O 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 H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="35">-0.077541 -0.077081 -0.273431 -0.111366 -0.416179 -0.338565 -0.335772 -0.225609 -0.370978 -0.244290 -0.347124 -0.566982 -0.563526 -0.684905 0.230504 0.228755 0.233940 0.236889 0.235324 0.232687 0.189006 0.186480 0.206127 0.207167 0.181814 0.182879 0.193022 0.192194 0.263144 0.264754 0.265950 0.261873 0.212001 0.216854 0.211983</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="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="14">Cl Cl O N C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="14">-0.077541 -0.077081 -0.273431 -0.111366 0.043080 0.132265 0.132238 0.149878 0.042317 0.120403 0.038092 -0.039084 -0.035703 -0.044067</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">-1.10093641e+00 4.99653866e-02 -1.92615260e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.66948952e+02 -3.45428512e+00 1.58157871e+02 -9.93607605e-01 -1.52158476e-01 1.08332143e+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">-15.4213 -7.0318 -4.5506 -0.0012 -0.0003 0.0002 7.1780 12.5884 19.1272</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="99">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
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                        <array dataType="xsd:double" id="a1.55" size="3">-0.000032197 0.000023736 0.000047769</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.56" size="3">0.000004862 -0.000002705 -0.000003012</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.57" size="3">-0.000003012 -0.000009129 0.000008014</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.58" size="3">-0.000005855 -0.000008219 0.000001747</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.59" size="3">-0.000016110 0.000004220 0.000011925</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.60" size="3">0.000007956 -0.000017742 -0.000006409</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.61" size="3">-0.000003903 0.000005677 0.000000981</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.62" size="3">0.000004788 0.000006461 0.000002854</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.63" size="3">-0.000010970 -0.000011044 -0.000023196</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.64" size="3">-0.000018700 -0.000005043 -0.000000632</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.65" size="3">0.000010051 -0.000000463 -0.000007377</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.66" size="3">0.000007284 0.000003995 0.000006359</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.67" size="3">0.000008030 0.000007570 0.000018358</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.68" size="3">0.000003503 0.000000161 0.000007859</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.69" size="3">0.000007290 -0.000001598 0.000001169</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="4.099168"
                        y3="-3.37873"
                        z3="-0.773602"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.757407"
                        y3="-0.223174"
                        z3="0.43468"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.98025"
                        y3="-0.056141"
                        z3="0.539134"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.593563"
                        y3="-0.350963"
                        z3="0.942159"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.477986"
                        y3="1.313524"
                        z3="0.732222"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.950469"
                        y3="-1.160524"
                        z3="0.534798"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.43826"
                        y3="0.095006"
                        z3="-0.109898"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.175935"
                        y3="-0.171166"
                        z3="0.240335"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.856971"
                        y3="0.160414"
                        z3="-0.463471"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-5.411846"
                        y3="0.17958"
                        z3="-0.620372"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.821486"
                        y3="1.957885"
                        z3="-0.622415"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.875444"
                        y3="-1.926709"
                        z3="-0.797158"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-6.740183"
                        y3="-0.133595"
                        z3="0.101918"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.484126"
                        y3="-1.440588"
                        z3="1.092777"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.337304"
                        y3="0.134448"
                        z3="1.908715"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.376099"
                        y3="1.336274"
                        z3="1.383885"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.700886"
                        y3="1.921064"
                        z3="1.232545"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.775612"
                        y3="-1.868797"
                        z3="1.372288"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.971567"
                        y3="-0.755832"
                        z3="0.66011"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.261554"
                        y3="-0.438751"
                        z3="-1.070875"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.353603"
                        y3="1.18928"
                        z3="-0.303671"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.214766"
                        y3="0.380277"
                        z3="1.19963"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.184002"
                        y3="-1.249529"
                        z3="0.491331"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.794396"
                        y3="1.249235"
                        z3="-0.691361"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.770262"
                        y3="-0.395897"
                        z3="-1.424678"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.369443"
                        y3="-0.382171"
                        z3="-1.575856"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.383256"
                        y3="1.255592"
                        z3="-0.888599"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.636131"
                        y3="1.432856"
                        z3="-1.144155"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.938978"
                        y3="2.050991"
                        z3="-1.272514"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.886717"
                        y3="-2.380571"
                        z3="-0.963621"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.163982"
                        y3="-1.298968"
                        z3="-1.65323"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-6.823463"
                        y3="0.441831"
                        z3="1.042835"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-7.611974"
                        y3="0.119575"
                        z3="-0.52862"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-6.807782"
                        y3="-1.207427"
                        z3="0.358552"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">221.01909999999992</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H21Cl2NO/c1-2-3-9-14-10-8-13(6-4-11)7-5-12/h2-10H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,11,9,12,13,6,7,5,10,8,1,2,4,3/E:(4,5)(6,7)(11,12)/rA:35ClClONCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s3s5;;s3s9;s9;s1s6;s2s7;s11;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
